NAV

8-Aminotheophylline

Identification

Generic Name
8-Aminotheophylline
DrugBank Accession Number
DB01778
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 195.1787
Monoisotopic: 195.075624557
Chemical Formula
C7H9N5O2
Synonyms
  • 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydroneopterin aldolaseNot AvailableStaphylococcus aureus
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Pyrimidones / Aminoimidazoles / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Primary amines
show 4 more
Substituents
6-oxopurine / Alkaloid or derivatives / Amine / Aminoimidazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
19410-53-8
InChI Key
ZZESAIGPDOBLKZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
IUPAC Name
8-imino-1,3-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6-dione
SMILES
CN1C2=C(NC(=N)N2)C(=O)N(C)C1=O

References

General References
Not Available
PubChem Compound
95034
PubChem Substance
46507850
ChemSpider
85752
BindingDB
50143044
ChEMBL
CHEMBL298737
ZINC
ZINC000018250788
PDBe Ligand
209
PDB Entries
1rs2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.68 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.2Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.27Chemaxon
pKa (Strongest Basic)8.74Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area88.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity67.89 m3·mol-1Chemaxon
Polarizability18.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.9703
Caco-2 permeable+0.5134
P-glycoprotein substrateNon-substrate0.6565
P-glycoprotein inhibitor INon-inhibitor0.9402
P-glycoprotein inhibitor IINon-inhibitor0.9646
Renal organic cation transporterNon-inhibitor0.8961
CYP450 2C9 substrateNon-substrate0.8106
CYP450 2D6 substrateNon-substrate0.8808
CYP450 3A4 substrateNon-substrate0.6158
CYP450 1A2 substrateNon-inhibitor0.9135
CYP450 2C9 inhibitorNon-inhibitor0.9775
CYP450 2D6 inhibitorNon-inhibitor0.9709
CYP450 2C19 inhibitorNon-inhibitor0.9553
CYP450 3A4 inhibitorNon-inhibitor0.9597
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity1.0
Ames testNon AMES toxic0.6682
CarcinogenicityNon-carcinogens0.9365
BiodegradationNot ready biodegradable0.861
Rat acute toxicity2.5540 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.939
hERG inhibition (predictor II)Non-inhibitor0.7899
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-0900000000-d782aa25cda1d7f2a9c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-bf11c55df6240c6a477e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-b3b2f650e97526ff32c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-1900000000-15f0092e803bd676a516
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-1900000000-6ef078ea0e0752837e02
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9200000000-fcb0e65b8b9e02349d56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9300000000-c0c9a40993c5edfd2d5b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.4981703
predicted
DarkChem Lite v0.1.0
[M-H]-137.44899
predicted
DeepCCS 1.0 (2019)
[M+H]+143.1919703
predicted
DarkChem Lite v0.1.0
[M+H]+139.84456
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.9786703
predicted
DarkChem Lite v0.1.0
[M+Na]+146.62149
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydroneopterin aldolase
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Isomerase activity
Specific Function
Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
Gene Name
folB
Uniprot ID
P56740
Uniprot Name
Dihydroneopterin aldolase
Molecular Weight
13750.58 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52