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Identification
Name3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol
Accession NumberDB03153  (EXPT02643)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 136.1115
Monoisotopic: 136.03851077
Chemical FormulaC5H4N4O
InChI KeyInChIKey=OGCXIHWGXUQTCQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
IUPAC Name
3H-pyrazolo[4,3-d]pyrimidin-7-ol
SMILES
OC1=NC=NC2=C1N=NC2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrazolopyrimidines
SubclassNot Available
Direct parentPyrazolopyrimidines
Alternative parentsPyrimidines and Pyrimidine Derivatives; Pyrazoles; Azo Compounds; Polyamines
Substituentspyrimidine; pyrazole; azo compound; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine.
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 + 0.9947
Blood Brain Barrier + 0.9814
Caco-2 permeable + 0.5
P-glycoprotein substrate Non-substrate 0.6519
P-glycoprotein inhibitor I Non-inhibitor 0.9497
P-glycoprotein inhibitor II Non-inhibitor 0.956
Renal organic cation transporter Non-inhibitor 0.5939
CYP450 2C9 substrate Non-substrate 0.8069
CYP450 2D6 substrate Non-substrate 0.7814
CYP450 3A4 substrate Substrate 0.5293
CYP450 1A2 substrate Inhibitor 0.7952
CYP450 2C9 substrate Non-inhibitor 0.8036
CYP450 2D6 substrate Non-inhibitor 0.9076
CYP450 2C19 substrate Non-inhibitor 0.8109
CYP450 3A4 substrate Non-inhibitor 0.9381
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8923
Ames test Non AMES toxic 0.63
Carcinogenicity Non-carcinogens 0.9091
Biodegradation Not ready biodegradable 0.9766
Rat acute toxicity 2.5131 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9336
hERG inhibition (predictor II) Non-inhibitor 0.9593
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.55e+00 g/lALOGPS
logP0ALOGPS
logP0.49ChemAxon
logS-1.9ALOGPS
pKa (strongest acidic)10.2ChemAxon
pKa (strongest basic)0.38ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count1ChemAxon
polar surface area70.73ChemAxon
rotatable bond count0ChemAxon
refractivity35.58ChemAxon
polarizability11.72ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5791881
PubChem Substance46504970
ChemSpider16743741
ChEBI44995
ChEMBL
HETPPO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20