3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid
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Identification
- Generic Name
- 3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid
- DrugBank Accession Number
- DB01906
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 272.2196
Monoisotopic: 272.065788152 - Chemical Formula
- C11H8N6O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroneopterin aldolase Not Available Staphylococcus 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
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Triazoles
- Direct Parent
- Phenyl-1,2,3-triazoles
- Alternative Parents
- Triazolopyrimidines / Benzoic acids / Benzoyl derivatives / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous amides / Heteroaromatic compounds / Amino acids / Azacyclic compounds / Carboxylic acids show 6 more
- Substituents
- Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- triazolopyrimidines (CHEBI:40479)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KNLLRZNGRRRPEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
- IUPAC Name
- 3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}benzoic acid
- SMILES
- NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448406
- PubChem Substance
- 46508079
- ChemSpider
- 395214
- BindingDB
- 50143061
- ChEMBL
- CHEMBL265758
- ZINC
- ZINC000006535065
- PDBe Ligand
- A45
- PDB Entries
- 1rri
Clinical Trials
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 2.83 mg/mL ALOGPS logP 0.02 ALOGPS logP 1.16 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.9 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 140.04 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 81.81 m3·mol-1 Chemaxon Polarizability 25.66 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8953 Caco-2 permeable - 0.5784 P-glycoprotein substrate Non-substrate 0.7117 P-glycoprotein inhibitor I Non-inhibitor 0.9431 P-glycoprotein inhibitor II Non-inhibitor 0.9603 Renal organic cation transporter Non-inhibitor 0.9369 CYP450 2C9 substrate Non-substrate 0.7834 CYP450 2D6 substrate Non-substrate 0.8397 CYP450 3A4 substrate Non-substrate 0.6171 CYP450 1A2 substrate Non-inhibitor 0.793 CYP450 2C9 inhibitor Non-inhibitor 0.8567 CYP450 2D6 inhibitor Non-inhibitor 0.8384 CYP450 2C19 inhibitor Non-inhibitor 0.8783 CYP450 3A4 inhibitor Non-inhibitor 0.8035 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8819 Ames test Non AMES toxic 0.6392 Carcinogenicity Non-carcinogens 0.8889 Biodegradation Not ready biodegradable 0.9696 Rat acute toxicity 2.4768 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9676 hERG inhibition (predictor II) Non-inhibitor 0.8836
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fmi-1290000000-212ffaf851e6164d317d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-d9884ad2f70660661d5f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-6957175e4e4c3b8bd3db Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0090000000-69cc07088028cec45c65 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ba-0690000000-30f69336f9787b7befef Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-1930000000-0a6db7acb548cc355791 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-5e1341d4010692de5df7 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]- 157.17291 predictedDeepCCS 1.0 (2019) [M+H]+ 159.5685 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.61702 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydroneopterin 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
- 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 June 12, 2020 16:52