4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
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Identification
- Generic Name
- 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
- DrugBank Accession Number
- DB07616
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 344.36
Monoisotopic: 344.063091187 - Chemical Formula
- C17H13FN2O3S
- 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 salicylic acids. These are ortho-hydroxylated benzoic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Salicylic acids
- Alternative Parents
- Benzoic acids / m-Aminophenols / Aniline and substituted anilines / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / 2,4-disubstituted thiazoles / Toluenes / Fluorobenzenes / 2-amino-1,3-thiazoles show 13 more
- Substituents
- 1,3-thiazol-2-amine / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 2,4-disubstituted 1,3-thiazole / Amine / Amino acid / Amino acid or derivatives / Aminophenol / Aniline or substituted anilines / Aromatic heteromonocyclic compound show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LKZZDHKJFDTYCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
- IUPAC Name
- 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
- SMILES
- CC1=CC(=CC=C1F)C1=CSC(NC2=CC=C(C(O)=O)C(O)=C2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 695906
- PubChem Substance
- 99444087
- ChemSpider
- 606363
- BindingDB
- 21624
- ChEMBL
- CHEMBL258467
- ZINC
- ZINC000000070745
- PDBe Ligand
- D28
- PDB Entries
- 2vd1
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 0.00591 mg/mL ALOGPS logP 4.69 ALOGPS logP 5.25 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.34 Chemaxon pKa (Strongest Basic) 1.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.45 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.48 m3·mol-1 Chemaxon Polarizability 34.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.976 Blood Brain Barrier + 0.538 Caco-2 permeable - 0.5237 P-glycoprotein substrate Non-substrate 0.7165 P-glycoprotein inhibitor I Non-inhibitor 0.8908 P-glycoprotein inhibitor II Non-inhibitor 0.9179 Renal organic cation transporter Non-inhibitor 0.9125 CYP450 2C9 substrate Non-substrate 0.6872 CYP450 2D6 substrate Non-substrate 0.8491 CYP450 3A4 substrate Non-substrate 0.7282 CYP450 1A2 substrate Inhibitor 0.7136 CYP450 2C9 inhibitor Inhibitor 0.7072 CYP450 2D6 inhibitor Non-inhibitor 0.7467 CYP450 2C19 inhibitor Inhibitor 0.7594 CYP450 3A4 inhibitor Non-inhibitor 0.509 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8227 Ames test Non AMES toxic 0.7792 Carcinogenicity Non-carcinogens 0.7912 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4877 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9779 hERG inhibition (predictor II) Non-inhibitor 0.8512
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004l-0429000000-dd3995a14a2f38697427 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-dcb72aebdf32dd6d4a48 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-0069000000-7ee5b6e24c22138b3b9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-0009000000-740f3c2ebe0c37bfaa1a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000y-0089000000-8946703e69222e429e76 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-007p-0492000000-d539c5ddb97b6ea69169 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0920000000-1406c469b0cdc126f9f3 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]- 172.78188 predictedDeepCCS 1.0 (2019) [M+H]+ 175.16331 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.8342 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