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Identification
Name3,4-Dichloroisocoumarin
Accession NumberDB04459  (EXPT01202)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 215.033
Monoisotopic: 213.958834786
Chemical FormulaC9H4Cl2O2
InChI KeySUGXUUGGLDCZKB-UHFFFAOYSA-N
InChI
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
IUPAC Name
3,4-dichloro-1H-isochromen-1-one
SMILES
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Complement factor DProteinunknownNot AvailableHumanP00746 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug Interactions
DrugInteractionDrug group
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
AlfuzosinThe serum concentration of Alfuzosin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
AlprazolamThe serum concentration of Alprazolam can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Illicit, Investigational
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be decreased when it is combined with 3,4-Dichloroisocoumarin.Experimental
AmineptineThe serum concentration of Amineptine can be increased when it is combined with 3,4-Dichloroisocoumarin.Illicit, Withdrawn
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
AtorvastatinThe serum concentration of Atorvastatin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
BoceprevirThe serum concentration of 3,4-Dichloroisocoumarin can be decreased when it is combined with Boceprevir.Approved
BromocriptineThe serum concentration of Bromocriptine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
CabergolineThe serum concentration of Cabergoline can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
CarbamazepineThe metabolism of 3,4-Dichloroisocoumarin can be increased when combined with Carbamazepine.Approved, Investigational
ChlorotrianiseneThe serum concentration of Chlorotrianisene can be decreased when it is combined with 3,4-Dichloroisocoumarin.Withdrawn
CisaprideThe serum concentration of Cisapride can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational, Withdrawn
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with 3,4-Dichloroisocoumarin.Approved
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Vet Approved
Conjugated Equine EstrogensThe serum concentration of Conjugated Equine Estrogens can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
CyclobenzaprineThe serum concentration of Cyclobenzaprine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
CyclophosphamideThe risk or severity of adverse effects can be increased when 3,4-Dichloroisocoumarin is combined with Cyclophosphamide.Approved, Investigational
CyclosporineThe serum concentration of Cyclosporine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational, Vet Approved
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
DesipramineThe serum concentration of Desipramine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
DienestrolThe serum concentration of Dienestrol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
DiethylstilbestrolThe serum concentration of Diethylstilbestrol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
DigoxinThe serum concentration of Digoxin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
DihydroergotamineThe serum concentration of Dihydroergotamine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
DiltiazemThe metabolism of Diltiazem can be decreased when combined with 3,4-Dichloroisocoumarin.Approved
DosulepinThe serum concentration of Dosulepin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
DoxepinThe serum concentration of Doxepin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
DyphyllineThe serum concentration of Dyphylline can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
EnfuvirtideThe serum concentration of Enfuvirtide can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
Ergoloid mesylateThe serum concentration of Ergoloid mesylate can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
ErgonovineThe serum concentration of Ergonovine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
ErgotamineThe serum concentration of Ergotamine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
EsmirtazapineThe serum concentration of Esmirtazapine can be increased when it is combined with 3,4-Dichloroisocoumarin.Investigational
EstradiolThe serum concentration of Estradiol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational, Vet Approved
EstramustineThe serum concentration of Estramustine can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
Estrogens, esterifiedThe serum concentration of Estrogens, esterified can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
Estrone sulfateThe serum concentration of Estrone sulfate can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
Ethinyl EstradiolThe serum concentration of Ethinyl Estradiol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
EtravirineThe serum concentration of Etravirine can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
GarlicThe serum concentration of 3,4-Dichloroisocoumarin can be decreased when it is combined with Garlic.Approved
HexestrolThe serum concentration of Hexestrol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Withdrawn
ImipramineThe serum concentration of Imipramine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
LovastatinThe serum concentration of Lovastatin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
MestranolThe serum concentration of Mestranol can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
MethallenestrilThe serum concentration of Methallenestril can be decreased when it is combined with 3,4-Dichloroisocoumarin.Experimental
MidazolamThe serum concentration of Midazolam can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Illicit
MirtazapineThe serum concentration of Mirtazapine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
NefazodoneThe serum concentration of Nefazodone can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Withdrawn
NortriptylineThe serum concentration of Nortriptyline can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
OpipramolThe serum concentration of Opipramol can be increased when it is combined with 3,4-Dichloroisocoumarin.Investigational
PethidineThe risk or severity of adverse effects can be increased when 3,4-Dichloroisocoumarin is combined with Pethidine.Approved
PimozideThe serum concentration of Pimozide can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
ProtriptylineThe serum concentration of Protriptyline can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
RiociguatThe serum concentration of Riociguat can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
RosuvastatinThe serum concentration of Rosuvastatin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
SildenafilThe serum concentration of Sildenafil can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
SimeprevirThe serum concentration of Simeprevir can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
SimvastatinThe serum concentration of Simvastatin can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
St. John's WortThe metabolism of 3,4-Dichloroisocoumarin can be increased when combined with St. John's Wort.Nutraceutical
Synthetic Conjugated Estrogens, AThe serum concentration of Synthetic Conjugated Estrogens, A can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
TacrolimusThe metabolism of Tacrolimus can be decreased when combined with 3,4-Dichloroisocoumarin.Approved, Investigational
TemsirolimusThe risk or severity of adverse effects can be increased when 3,4-Dichloroisocoumarin is combined with Temsirolimus.Approved
TheophyllineThe serum concentration of Theophylline can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
TianeptineThe serum concentration of Tianeptine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
TipranavirThe serum concentration of 3,4-Dichloroisocoumarin can be decreased when it is combined with Tipranavir.Approved, Investigational
TriazolamThe serum concentration of Triazolam can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
TrimipramineThe serum concentration of Trimipramine can be increased when it is combined with 3,4-Dichloroisocoumarin.Approved
Valproic AcidThe serum concentration of Valproic Acid can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved, Investigational
VerapamilThe metabolism of Verapamil can be decreased when combined with 3,4-Dichloroisocoumarin.Approved
ZidovudineThe serum concentration of Zidovudine can be decreased when it is combined with 3,4-Dichloroisocoumarin.Approved
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9883
Blood Brain Barrier+0.9664
Caco-2 permeable+0.834
P-glycoprotein substrateNon-substrate0.6847
P-glycoprotein inhibitor INon-inhibitor0.8822
P-glycoprotein inhibitor IINon-inhibitor0.9616
Renal organic cation transporterNon-inhibitor0.8565
CYP450 2C9 substrateNon-substrate0.7781
CYP450 2D6 substrateNon-substrate0.8749
CYP450 3A4 substrateNon-substrate0.6444
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorInhibitor0.8948
CYP450 2D6 inhibitorNon-inhibitor0.9345
CYP450 2C19 inhibitorNon-inhibitor0.6684
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7832
Ames testNon AMES toxic0.7865
CarcinogenicityNon-carcinogens0.9227
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity3.4558 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8705
hERG inhibition (predictor II)Non-inhibitor0.9511
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0697 mg/mLALOGPS
logP3.14ALOGPS
logP2.88ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.05 m3·mol-1ChemAxon
Polarizability18.65 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • 2-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type peptidase activity
Specific Function:
Factor D cleaves factor B when the latter is complexed with factor C3b, activating the C3bbb complex, which then becomes the C3 convertase of the alternate pathway. Its function is homologous to that of C1s in the classical pathway.
Gene Name:
CFD
Uniprot ID:
P00746
Molecular Weight:
27032.66 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24