Identification
Name3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol
Accession NumberDB03153  (EXPT02643)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 136.1115
Monoisotopic: 136.03851077
Chemical FormulaC5H4N4O
InChI KeyOGCXIHWGXUQTCQ-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Hypoxanthine-guanine phosphoribosyltransferaseProteinunknownNot AvailableHumanP00492 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.55 mg/mLALOGPS
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 Area70.73 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.58 m3·mol-1ChemAxon
Polarizability11.72 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+0.9814
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6519
P-glycoprotein inhibitor INon-inhibitor0.9497
P-glycoprotein inhibitor IINon-inhibitor0.956
Renal organic cation transporterNon-inhibitor0.5939
CYP450 2C9 substrateNon-substrate0.8069
CYP450 2D6 substrateNon-substrate0.7814
CYP450 3A4 substrateSubstrate0.5293
CYP450 1A2 substrateInhibitor0.7952
CYP450 2C9 inhibitorNon-inhibitor0.8036
CYP450 2D6 inhibitorNon-inhibitor0.9076
CYP450 2C19 inhibitorNon-inhibitor0.8109
CYP450 3A4 inhibitorNon-inhibitor0.9381
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8923
Ames testNon AMES toxic0.63
CarcinogenicityNon-carcinogens0.9091
BiodegradationNot ready biodegradable0.9766
Rat acute toxicity2.5131 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9336
hERG inhibition (predictor II)Non-inhibitor0.9593
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyrazolopyrimidines
Direct ParentPyrazolopyrimidines
Alternative ParentsHydroxypyrimidines / Pyrazoles / Heteroaromatic compounds / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
SubstituentsPyrazolopyrimidine / Hydroxypyrimidine / Pyrimidine / Pyrazole / Heteroaromatic compound / Azo compound / Azacycle / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Organic oxygen compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorspyrazolopyrimidine (CHEBI:44995 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein homodimerization activity
Specific Function:
Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role in the generation of purine nucleotides through the purine salvage pathway.
Gene Name:
HPRT1
Uniprot ID:
P00492
Molecular Weight:
24579.155 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 ]
  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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:45