Theodrenaline

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Theodrenaline
Accession Number
DB12927
Type
Small Molecule
Groups
Investigational
Description

Theodrenaline is under investigation in clinical trial NCT01311414 (Effect of Cafedrine/Theodrenaline and Urapidil on Cerebral Oxygenation).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
RW8PD99T8G
CAS number
13460-98-5
Weight
Average: 375.385
Monoisotopic: 375.154268796
Chemical Formula
C17H21N5O5
InChI Key
WMCMJIGLYZDKRN-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
IUPAC Name
7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline may increase the hypotensive activities of Theodrenaline.Experimental
AcebutololAcebutolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
AcemetacinThe therapeutic efficacy of Theodrenaline can be decreased when used in combination with Acemetacin.Approved, Experimental, Investigational
AdalimumabThe serum concentration of Theodrenaline can be decreased when it is combined with Adalimumab.Approved
AdenosineThe therapeutic efficacy of Adenosine can be decreased when used in combination with Theodrenaline.Approved, Investigational
AlfuzosinAlfuzosin may increase the hypotensive activities of Theodrenaline.Approved, Investigational
AliskirenAliskiren may increase the hypotensive activities of Theodrenaline.Approved, Investigational
AlprenololAlprenolol may increase the hypotensive activities of Theodrenaline.Approved, Withdrawn
AmbrisentanTheodrenaline may increase the hypotensive activities of Ambrisentan.Approved, Investigational
AmifostineTheodrenaline may increase the hypotensive activities of Amifostine.Approved, Investigational
AmphetamineAmphetamine may increase the hypotensive activities of Theodrenaline.Approved, Illicit, Investigational
AtenololAtenolol may increase the hypotensive activities of Theodrenaline.Approved
AvanafilAvanafil may increase the antihypertensive activities of Theodrenaline.Approved
BendroflumethiazideBendroflumethiazide may increase the hypotensive activities of Theodrenaline.Approved
BenmoxinBenmoxin may increase the hypotensive activities of Theodrenaline.Withdrawn
BenzphetamineThe risk or severity of adverse effects can be increased when Benzphetamine is combined with Theodrenaline.Approved, Illicit
BetaxololBetaxolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
BethanidineBethanidine may increase the hypotensive activities of Theodrenaline.Approved
BietaserpineBietaserpine may increase the hypotensive activities of Theodrenaline.Experimental
BimatoprostBimatoprost may increase the hypotensive activities of Theodrenaline.Approved, Investigational
BisoprololBisoprolol may increase the hypotensive activities of Theodrenaline.Approved
BosentanBosentan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
BQ-123BQ-123 may increase the hypotensive activities of Theodrenaline.Investigational
BretyliumBretylium may increase the hypotensive activities of Theodrenaline.Approved
BrimonidineBrimonidine may increase the antihypertensive activities of Theodrenaline.Approved
BrofaromineBrofaromine may increase the hypotensive activities of Theodrenaline.Experimental
BupranololBupranolol may increase the hypotensive activities of Theodrenaline.Approved
CadralazineCadralazine may increase the hypotensive activities of Theodrenaline.Experimental
CafedrineCafedrine may increase the hypotensive activities of Theodrenaline.Investigational
CandesartanTheodrenaline may increase the hypotensive activities of Candesartan.Experimental
Candesartan cilexetilCandesartan cilexetil may increase the hypotensive activities of Theodrenaline.Approved
CandoxatrilCandoxatril may increase the hypotensive activities of Theodrenaline.Experimental
CaptoprilCaptopril may increase the hypotensive activities of Theodrenaline.Approved
CarbamazepineThe serum concentration of Theodrenaline can be decreased when it is combined with Carbamazepine.Approved, Investigational
CaroxazoneCaroxazone may increase the hypotensive activities of Theodrenaline.Withdrawn
CeliprololCeliprolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
ChlorothiazideChlorothiazide may increase the hypotensive activities of Theodrenaline.Approved, Vet Approved
ChlorthalidoneChlorthalidone may increase the hypotensive activities of Theodrenaline.Approved
CicletanineCicletanine may increase the hypotensive activities of Theodrenaline.Investigational
CilazaprilCilazapril may increase the hypotensive activities of Theodrenaline.Approved
CimetidineThe metabolism of Theodrenaline can be decreased when combined with Cimetidine.Approved, Investigational
CiprofloxacinThe serum concentration of Theodrenaline can be increased when it is combined with Ciprofloxacin.Approved, Investigational
ClonidineClonidine may increase the hypotensive activities of Theodrenaline.Approved
CloranololTheodrenaline may increase the hypotensive activities of Cloranolol.Experimental
CryptenamineCryptenamine may increase the hypotensive activities of Theodrenaline.Approved
CyclopenthiazideTheodrenaline may increase the hypotensive activities of Cyclopenthiazide.Experimental
CyclothiazideCyclothiazide may increase the hypotensive activities of Theodrenaline.Approved
DebrisoquinDebrisoquin may increase the hypotensive activities of Theodrenaline.Approved, Investigational
DelaprilTheodrenaline may increase the hypotensive activities of Delapril.Investigational
DeserpidineTheodrenaline may increase the hypotensive activities of Deserpidine.Approved
DiazoxideDiazoxide may increase the hypotensive activities of Theodrenaline.Approved
DiethylnorspermineDiethylnorspermine may increase the hypotensive activities of Theodrenaline.Investigational
DiethylpropionThe risk or severity of adverse effects can be increased when Diethylpropion is combined with Theodrenaline.Approved, Illicit
DihydralazineDihydralazine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
DipyridamoleDipyridamole may increase the antihypertensive activities of Theodrenaline.Approved
DorzolamideDorzolamide may increase the hypotensive activities of Theodrenaline.Approved
EnalaprilEnalapril may increase the hypotensive activities of Theodrenaline.Approved, Vet Approved
EnalaprilatEnalaprilat may increase the hypotensive activities of Theodrenaline.Approved
EndralazineEndralazine may increase the hypotensive activities of Theodrenaline.Experimental
EpanololTheodrenaline may increase the hypotensive activities of Epanolol.Experimental
EpoprostenolEpoprostenol may increase the hypotensive activities of Theodrenaline.Approved
EprosartanEprosartan may increase the hypotensive activities of Theodrenaline.Approved
EstradiolThe serum concentration of Theodrenaline can be increased when it is combined with Estradiol.Approved, Investigational, Vet Approved
Ethinyl EstradiolThe serum concentration of Theodrenaline can be increased when it is combined with Ethinyl Estradiol.Approved
EthosuximideEthosuximide may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved
EverolimusThe metabolism of Theodrenaline can be decreased when combined with Everolimus.Approved
FenoldopamFenoldopam may increase the hypotensive activities of Theodrenaline.Approved
Ferulic acidFerulic acid may increase the hypotensive activities of Theodrenaline.Experimental
FlunarizineFlunarizine may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved
FluvoxamineThe metabolism of Theodrenaline can be decreased when combined with Fluvoxamine.Approved, Investigational
FostamatinibFostamatinib may increase the antihypertensive activities of Theodrenaline.Approved, Investigational
FurazolidoneFurazolidone may increase the hypotensive activities of Theodrenaline.Approved, Investigational, Vet Approved
GabapentinGabapentin may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational
GuanabenzGuanabenz may increase the hypotensive activities of Theodrenaline.Approved, Investigational
GuanadrelGuanadrel may increase the hypotensive activities of Theodrenaline.Approved
GuanazodineTheodrenaline may increase the hypotensive activities of Guanazodine.Experimental
GuanethidineGuanethidine may increase the hypotensive activities of Theodrenaline.Approved
GuanoclorTheodrenaline may increase the hypotensive activities of Guanoclor.Experimental
GuanoxabenzTheodrenaline may increase the hypotensive activities of Guanoxabenz.Experimental
GuanoxanTheodrenaline may increase the hypotensive activities of Guanoxan.Experimental
HarmalineHarmaline may increase the hypotensive activities of Theodrenaline.Experimental
HexamethoniumHexamethonium may increase the hypotensive activities of Theodrenaline.Experimental
HydracarbazineHydracarbazine may increase the hypotensive activities of Theodrenaline.Experimental
HydralazineHydralazine may increase the hypotensive activities of Theodrenaline.Approved
HydroflumethiazideHydroflumethiazide may increase the hypotensive activities of Theodrenaline.Approved, Investigational
IloprostIloprost may increase the hypotensive activities of Theodrenaline.Approved, Investigational
ImidaprilImidapril may increase the hypotensive activities of Theodrenaline.Investigational
IndapamideIndapamide may increase the hypotensive activities of Theodrenaline.Approved
IndenololIndenolol may increase the hypotensive activities of Theodrenaline.Withdrawn
IndoraminIndoramin may increase the hypotensive activities of Theodrenaline.Withdrawn
Interferon alfa-n3The metabolism of Theodrenaline can be decreased when combined with Interferon alfa-n3.Approved, Investigational
Interferon beta-1aThe metabolism of Theodrenaline can be decreased when combined with Interferon beta-1a.Approved, Investigational
Interferon gamma-1bThe metabolism of Theodrenaline can be decreased when combined with Interferon gamma-1b.Approved, Investigational
IproclozideIproclozide may increase the hypotensive activities of Theodrenaline.Withdrawn
IproniazidIproniazid may increase the hypotensive activities of Theodrenaline.Withdrawn
IrbesartanIrbesartan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
IsocarboxazidIsocarboxazid may increase the hypotensive activities of Theodrenaline.Approved
KetanserinKetanserin may increase the hypotensive activities of Theodrenaline.Investigational
LabetalolThe risk or severity of adverse effects can be increased when Labetalol is combined with Theodrenaline.Approved
LamotrigineLamotrigine may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational
LevetiracetamLevetiracetam may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational
LinsidomineTheodrenaline may increase the hypotensive activities of Linsidomine.Experimental
LisinoprilLisinopril may increase the hypotensive activities of Theodrenaline.Approved, Investigational
LofexidineLofexidine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MacitentanTheodrenaline may increase the hypotensive activities of Macitentan.Approved
Magnesium sulfateMagnesium sulfate may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational, Vet Approved
MebanazineMebanazine may increase the hypotensive activities of Theodrenaline.Withdrawn
MecamylamineMecamylamine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MethimazoleThe serum concentration of Theodrenaline can be increased when it is combined with Methimazole.Approved
MethoserpidineTheodrenaline may increase the hypotensive activities of Methoserpidine.Experimental
MethsuximideMethsuximide may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved
MethyldopaMethyldopa may increase the hypotensive activities of Theodrenaline.Approved
Methylene blueMethylene blue may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MetipranololMetipranolol may increase the hypotensive activities of Theodrenaline.Approved
MetoprololThe risk or severity of adverse effects can be increased when Metoprolol is combined with Theodrenaline.Approved, Investigational
MetyrosineTheodrenaline may increase the hypotensive activities of Metyrosine.Approved
MinaprineMinaprine may increase the hypotensive activities of Theodrenaline.Approved
MirodenafilMirodenafil may increase the antihypertensive activities of Theodrenaline.Investigational
MoclobemideMoclobemide may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MoexiprilMoexipril may increase the hypotensive activities of Theodrenaline.Approved
MolsidomineMolsidomine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MoxifloxacinThe metabolism of Theodrenaline can be decreased when combined with Moxifloxacin.Approved, Investigational
MoxonidineMoxonidine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
MuzolimineTheodrenaline may increase the hypotensive activities of Muzolimine.Experimental
NadololNadolol may increase the hypotensive activities of Theodrenaline.Approved
NebivololNebivolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
NialamideNialamide may increase the hypotensive activities of Theodrenaline.Withdrawn
NicorandilNicorandil may increase the hypotensive activities of Theodrenaline.Approved, Investigational
NitroprussideNitroprusside may increase the hypotensive activities of Theodrenaline.Approved, Investigational
NylidrinThe risk or severity of adverse effects can be increased when Nylidrin is combined with Theodrenaline.Approved
NystatinThe metabolism of Theodrenaline can be decreased when combined with Nystatin.Approved, Vet Approved
ObinutuzumabTheodrenaline may increase the hypotensive activities of Obinutuzumab.Approved, Investigational
OctamoxinOctamoxin may increase the hypotensive activities of Theodrenaline.Withdrawn
OlmesartanOlmesartan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
OmapatrilatOmapatrilat may increase the hypotensive activities of Theodrenaline.Investigational
OxprenololOxprenolol may increase the hypotensive activities of Theodrenaline.Approved
OxymetazolineThe risk or severity of adverse effects can be increased when Oxymetazoline is combined with Theodrenaline.Approved, Investigational
PargylinePargyline may increase the hypotensive activities of Theodrenaline.Approved
Peginterferon alfa-2aThe metabolism of Theodrenaline can be decreased when combined with Peginterferon alfa-2a.Approved, Investigational
Peginterferon alfa-2bThe metabolism of Theodrenaline can be decreased when combined with Peginterferon alfa-2b.Approved
PenbutololPenbutolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
PentoliniumPentolinium may increase the hypotensive activities of Theodrenaline.Approved
PentoxifyllinePentoxifylline may increase the hypotensive activities of Theodrenaline.Approved, Investigational
PerindoprilPerindopril may increase the hypotensive activities of Theodrenaline.Approved
PhenelzinePhenelzine may increase the hypotensive activities of Theodrenaline.Approved
PheniprazinePheniprazine may increase the hypotensive activities of Theodrenaline.Withdrawn
PhenobarbitalThe serum concentration of Theodrenaline can be decreased when it is combined with Phenobarbital.Approved, Investigational
PhenoxybenzaminePhenoxybenzamine may increase the hypotensive activities of Theodrenaline.Approved
PhenoxypropazinePhenoxypropazine may increase the hypotensive activities of Theodrenaline.Withdrawn
PhentolaminePhentolamine may increase the hypotensive activities of Theodrenaline.Approved
PhenylephrineThe risk or severity of adverse effects can be increased when Phenylephrine is combined with Theodrenaline.Approved
PinacidilPinacidil may increase the hypotensive activities of Theodrenaline.Approved
PindololPindolol may increase the hypotensive activities of Theodrenaline.Approved, Investigational
PirlindolePirlindole may increase the hypotensive activities of Theodrenaline.Approved
PivhydrazinePivhydrazine may increase the hypotensive activities of Theodrenaline.Withdrawn
Platelet Activating FactorPlatelet Activating Factor may increase the hypotensive activities of Theodrenaline.Experimental
PolythiazidePolythiazide may increase the hypotensive activities of Theodrenaline.Approved
PrazosinPrazosin may increase the hypotensive activities of Theodrenaline.Approved
PregabalinPregabalin may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Illicit, Investigational
ProcaineProcaine may increase the hypotensive activities of Theodrenaline.Approved, Investigational, Vet Approved
ProcarbazineProcarbazine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
PropafenoneThe serum concentration of Theodrenaline can be increased when it is combined with Propafenone.Approved
PropranololThe risk or severity of adverse effects can be increased when Propranolol is combined with Theodrenaline.Approved, Investigational
PseudoephedrineThe risk or severity of adverse effects can be increased when Pseudoephedrine is combined with Theodrenaline.Approved
QuinaprilQuinapril may increase the hypotensive activities of Theodrenaline.Approved, Investigational
QuinineQuinine may increase the hypotensive activities of Theodrenaline.Approved
RamiprilRamipril may increase the hypotensive activities of Theodrenaline.Approved
RasagilineRasagiline may increase the hypotensive activities of Theodrenaline.Approved
RemikirenRemikiren may increase the hypotensive activities of Theodrenaline.Approved
RescinnamineTheodrenaline may increase the hypotensive activities of Rescinnamine.Approved
ReserpineReserpine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
RilmenidineRilmenidine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
RiociguatTheodrenaline may increase the hypotensive activities of Riociguat.Approved
RituximabTheodrenaline may increase the hypotensive activities of Rituximab.Approved
SafrazineSafrazine may increase the hypotensive activities of Theodrenaline.Withdrawn
SaprisartanSaprisartan may increase the hypotensive activities of Theodrenaline.Experimental
SelegilineSelegiline may increase the hypotensive activities of Theodrenaline.Approved, Investigational, Vet Approved
SelexipagSelexipag may increase the hypotensive activities of Theodrenaline.Approved
SildenafilSildenafil may increase the antihypertensive activities of Theodrenaline.Approved, Investigational
SitaxentanTheodrenaline may increase the hypotensive activities of Sitaxentan.Approved, Investigational, Withdrawn
SpiraprilSpirapril may increase the hypotensive activities of Theodrenaline.Approved
TadalafilTadalafil may increase the antihypertensive activities of Theodrenaline.Approved, Investigational
TalinololTalinolol may increase the hypotensive activities of Theodrenaline.Investigational
TelmisartanTelmisartan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
TemocaprilTemocapril may increase the hypotensive activities of Theodrenaline.Experimental, Investigational
TerlipressinTerlipressin may increase the hypotensive activities of Theodrenaline.Approved, Investigational
TheophyllineTheophylline may increase the antihypertensive activities of Theodrenaline.Approved
TiboloneTibolone may increase the hypotensive activities of Theodrenaline.Approved, Investigational
TicrynafenTicrynafen may increase the hypotensive activities of Theodrenaline.Withdrawn
TimololTimolol may increase the hypotensive activities of Theodrenaline.Approved
TolazolineTolazoline may increase the hypotensive activities of Theodrenaline.Approved, Vet Approved
TolonidineTheodrenaline may increase the hypotensive activities of Tolonidine.Experimental
ToloxatoneToloxatone may increase the hypotensive activities of Theodrenaline.Approved
TopiramateTopiramate may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved
TorasemideTorasemide may increase the hypotensive activities of Theodrenaline.Approved
TrandolaprilTrandolapril may increase the hypotensive activities of Theodrenaline.Approved
TranylcypromineTranylcypromine may increase the hypotensive activities of Theodrenaline.Approved, Investigational
TravoprostTravoprost may increase the hypotensive activities of Theodrenaline.Approved
TreprostinilTreprostinil may increase the hypotensive activities of Theodrenaline.Approved, Investigational
TrichlormethiazideTrichlormethiazide may increase the hypotensive activities of Theodrenaline.Approved, Vet Approved
TrimazosinTrimazosin may increase the hypotensive activities of Theodrenaline.Experimental
TrimethadioneTrimethadione may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved
TrimethaphanTrimethaphan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
UdenafilUdenafil may increase the antihypertensive activities of Theodrenaline.Approved, Investigational
UnoprostoneUnoprostone may increase the hypotensive activities of Theodrenaline.Approved, Investigational
UrapidilUrapidil may increase the hypotensive activities of Theodrenaline.Investigational
Valproic AcidValproic Acid may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational
ValsartanValsartan may increase the hypotensive activities of Theodrenaline.Approved, Investigational
VardenafilVardenafil may increase the antihypertensive activities of Theodrenaline.Approved
VincamineTheodrenaline may increase the hypotensive activities of Vincamine.Experimental
VinpocetineVinpocetine may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Investigational
XipamideTheodrenaline may increase the hypotensive activities of Xipamide.Experimental
XylometazolineXylometazoline may increase the hypotensive activities of Theodrenaline.Approved, Investigational
YohimbineYohimbine may decrease the antihypertensive activities of Theodrenaline.Approved, Investigational, Vet Approved
ZofenoprilTheodrenaline may increase the hypotensive activities of Zofenopril.Experimental
ZonisamideZonisamide may increase the excretion rate of Theodrenaline which could result in a lower serum level and potentially a reduction in efficacy.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
71857
PubChem Substance
347829072
ChemSpider
64874
ChEBI
135580
ChEMBL
CHEMBL2107608
Wikipedia
Theodrenaline
ATC Codes
C01CA23 — Theodrenaline

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
Not AvailableCompletedNot AvailableArterial Hypotension1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.71 mg/mLALOGPS
logP-0.2ALOGPS
logP-0.83ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)8.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area131.16 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.09 m3·mol-1ChemAxon
Polarizability37.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Xanthines
Alternative Parents
6-oxopurines / Alkaloids and derivatives / Catechols / Pyrimidones / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Aralkylamines / N-substituted imidazoles / Benzene and substituted derivatives / Vinylogous amides
show 11 more
Substituents
Xanthine / 6-oxopurine / Purinone / Alkaloid or derivatives / Catechol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Pyrimidone / Phenol / Aralkylamine
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
No
Actions
Substrate
General Function
Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP1A2
Uniprot ID
P05177
Uniprot Name
Cytochrome P450 1A2
Molecular Weight
58293.76 Da

Drug created on October 20, 2016 19:21 / Updated on August 15, 2018 14:33