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Identification
Name9-Deazaguanine
Accession NumberDB04356  (EXPT00356)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 149.1301
Monoisotopic: 149.046335802
Chemical FormulaC6H5N4O
InChI KeyNot Available
InChI
IUPAC Name
2-aminopyrrolo[3,2-d]pyrimidin-4-one
SMILES
NC1=Nc2ccnc2C(=O)N1
Mass SpecNot Available
Taxonomy
KingdomNot Available
SuperclassNot Available
ClassNot Available
SubclassNot Available
Direct parentNot Available
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9845
Blood Brain Barrier + 0.9509
Caco-2 permeable - 0.5468
P-glycoprotein substrate Non-substrate 0.6654
P-glycoprotein inhibitor I Non-inhibitor 0.9562
P-glycoprotein inhibitor II Non-inhibitor 0.9895
Renal organic cation transporter Non-inhibitor 0.8841
CYP450 2C9 substrate Non-substrate 0.8628
CYP450 2D6 substrate Non-substrate 0.7741
CYP450 3A4 substrate Non-substrate 0.6764
CYP450 1A2 substrate Non-inhibitor 0.7562
CYP450 2C9 substrate Non-inhibitor 0.9495
CYP450 2D6 substrate Non-inhibitor 0.8952
CYP450 2C19 substrate Non-inhibitor 0.8771
CYP450 3A4 substrate Non-inhibitor 0.9421
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.979
Ames test Non AMES toxic 0.6878
Carcinogenicity Non-carcinogens 0.9658
Biodegradation Not ready biodegradable 0.972
Rat acute toxicity 2.3603 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9505
hERG inhibition (predictor II) Non-inhibitor 0.9373
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.03ALOGPS
logP-0.48ALOGPS
logP-0.78ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.73ChemAxon
pKa (Strongest Basic)0.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.66 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.85 m3·mol-1ChemAxon
Polarizability13.59 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Arthur J. Elliott, David A. Walsh, “Process for the preparation of 9-deazaguanine derivatives.” U.S. Patent US5650511, issued September, 1990.

US5650511
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound100684
PubChem Substance46508363
BindingDB50108005
HET9DG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hypoxanthine-guanine phosphoribosyltransferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypoxanthine-guanine phosphoribosyltransferase P00492 Details

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
  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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24