PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
Identification
- Name
- PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
- Accession Number
- DB07614
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE (DB07614)
- Weight
- Average: 227.285
Monoisotopic: 227.051717993 - Chemical Formula
- C12H9N3S
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiazoles
- Direct Parent
- 2,5-disubstituted thiazoles
- Alternative Parents
- Benzene and substituted derivatives / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 2,5-disubstituted 1,3-thiazole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NRAHRUHGPGBWSI-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
- IUPAC Name
- 2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole
- SMILES
- N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2763788
- PubChem Substance
- 99444085
- ChemSpider
- 2044471
- BindingDB
- 21625
- ChEMBL
- CHEMBL261777
- ZINC
- ZINC000003883784
- PDBe Ligand
- D26
- PDB Entries
- 2vcx
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 0.0522 mg/mL ALOGPS logP 2.81 ALOGPS logP 2.99 ChemAxon logS -3.6 ALOGPS pKa (Strongest Acidic) 14.17 ChemAxon pKa (Strongest Basic) 1.88 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 41.57 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 74.6 m3·mol-1 ChemAxon Polarizability 24.21 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 + 0.997 Blood Brain Barrier + 0.9626 Caco-2 permeable + 0.5087 P-glycoprotein substrate Non-substrate 0.8868 P-glycoprotein inhibitor I Non-inhibitor 0.9439 P-glycoprotein inhibitor II Non-inhibitor 0.9862 Renal organic cation transporter Non-inhibitor 0.8522 CYP450 2C9 substrate Non-substrate 0.8526 CYP450 2D6 substrate Non-substrate 0.8851 CYP450 3A4 substrate Non-substrate 0.7618 CYP450 1A2 substrate Inhibitor 0.897 CYP450 2C9 inhibitor Non-inhibitor 0.681 CYP450 2D6 inhibitor Non-inhibitor 0.756 CYP450 2C19 inhibitor Inhibitor 0.7744 CYP450 3A4 inhibitor Non-inhibitor 0.8178 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8306 Ames test AMES toxic 0.6356 Carcinogenicity Non-carcinogens 0.8013 Biodegradation Not ready biodegradable 0.9893 Rat acute toxicity 2.1119 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9895 hERG inhibition (predictor II) Non-inhibitor 0.9434
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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. [PubMed:10592235]
Drug created on September 15, 2010 21:24 / Updated on June 12, 2020 16:52