3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
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Identification
- Generic Name
- 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
- DrugBank Accession Number
- DB07613
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 211.2194
Monoisotopic: 211.074561925 - Chemical Formula
- C12H9N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHematopoietic prostaglandin D synthase 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Pyrazoles / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound / Organoheterocyclic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SRSSTOPJERVMRZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
- IUPAC Name
- 3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole
- SMILES
- N1C=CC(=N1)C1=CC(=NO1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24764436
- PubChem Substance
- 99444084
- ChemSpider
- 21583936
- BindingDB
- 21626
- ChEMBL
- CHEMBL265720
- ZINC
- ZINC000016052596
- PDBe Ligand
- D25
- PDB Entries
- 2vcq
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 0.364 mg/mL ALOGPS logP 3 ALOGPS logP 2.63 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11.42 Chemaxon pKa (Strongest Basic) 1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.71 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 60.59 m3·mol-1 Chemaxon Polarizability 22.23 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 + 0.9887 Caco-2 permeable + 0.5263 P-glycoprotein substrate Non-substrate 0.9047 P-glycoprotein inhibitor I Non-inhibitor 0.9232 P-glycoprotein inhibitor II Non-inhibitor 0.9583 Renal organic cation transporter Non-inhibitor 0.8782 CYP450 2C9 substrate Non-substrate 0.8402 CYP450 2D6 substrate Non-substrate 0.8541 CYP450 3A4 substrate Non-substrate 0.6949 CYP450 1A2 substrate Inhibitor 0.85 CYP450 2C9 inhibitor Non-inhibitor 0.905 CYP450 2D6 inhibitor Non-inhibitor 0.9261 CYP450 2C19 inhibitor Non-inhibitor 0.8617 CYP450 3A4 inhibitor Non-inhibitor 0.9405 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5562 Ames test AMES toxic 0.606 Carcinogenicity Non-carcinogens 0.7425 Biodegradation Not ready biodegradable 0.9098 Rat acute toxicity 2.3881 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8868 hERG inhibition (predictor II) Non-inhibitor 0.9152
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0w29-1910000000-a8731fa072d54f820a2e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-bcba7740b9e3ef222987 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-528c16d025bf63e2bd62 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-a27a69bdcdd0724cb057 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-0ce79dade7215691d76f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01pk-1900000000-a81eb4337a321cfde9c0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-6920000000-a2afee5a082872fc0488 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]- 147.99527 predictedDeepCCS 1.0 (2019) [M+H]+ 150.39082 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.30336 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHematopoietic prostaglandin D synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the con...
- Gene Name
- HPGDS
- Uniprot ID
- O60760
- Uniprot Name
- Hematopoietic prostaglandin D synthase
- Molecular Weight
- 23343.65 Da
References
- 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 September 15, 2010 21:24 / Updated at June 12, 2020 16:52