Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3H-pyrazolo[4,3-d]pyrimidin-7-ol
- DrugBank Accession Number
- DB03153
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3H-pyrazolo[4,3-d]pyrimidin-7-ol (DB03153)
- Weight
- Average: 136.1115
Monoisotopic: 136.03851077 - Chemical Formula
- C5H4N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism AHypoxanthine-guanine-xanthine phosphoribosyltransferase inhibitorPlasmodium falciparum (isolate FCR-3 / Gambia) UHypoxanthine-guanine phosphoribosyltransferase Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyrimidines
- Sub Class
- Not Available
- Direct Parent
- Pyrazolopyrimidines
- Alternative Parents
- Hydroxypyrimidines / Pyrazoles / Heteroaromatic compounds / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azo compound / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrazolopyrimidine (CHEBI:44995)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UNA9YT8PYM
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d6n
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 1.55 mg/mL ALOGPS logP 0 ALOGPS logP 0.49 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 9.67 Chemaxon pKa (Strongest Basic) -0.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 70.73 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 35.58 m3·mol-1 Chemaxon Polarizability 11.72 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.8036 CYP450 2D6 inhibitor Non-inhibitor 0.9076 CYP450 2C19 inhibitor Non-inhibitor 0.8109 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9700000000-1e34852238c14f4ab853 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-68c00e8c882357bf3801 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-0956941d82cb8b8a1d89 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-4900000000-077b486beade41cdf8f7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-5900000000-e83d31eaf8a88df72949 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-9600000000-bc7fa4300d006fc30000 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fb118a765f7837522f30 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.71402 predictedDeepCCS 1.0 (2019) [M+H]+ 127.75821 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.67345 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate FCR-3 / Gambia)
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Xanthine phosphoribosyltransferase activity
- Specific Function
- Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Works with guanine, ...
- Gene Name
- LACZ
- Uniprot ID
- P20035
- Uniprot Name
- Hypoxanthine-guanine-xanthine phosphoribosyltransferase
- Molecular Weight
- 26348.18 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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
- Specific Function
- Guanine phosphoribosyltransferase activity
- Gene Name
- HPRT1
- Uniprot ID
- P00492
- Uniprot Name
- Hypoxanthine-guanine phosphoribosyltransferase
- Molecular Weight
- 24579.155 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22