2-(4-((3-(ETHYLTHIO)-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYLCARBAMOYL)BENZOIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RSPASKIUYBLNFR-UHFFFAOYSA-N
Smiles CCSc1nnc(n1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)C(F)(F)F
InChI
InChI=1S/C20H17F3N4O3S/c1-2-31-19-26-25-18(20(21,22)23)27(19)11-12-7-9-13(10-8-12)24-16(28)14-5-3-4-6-15(14)17(29)30/h3-10H,2,11H2,1H3,(H,24,28)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17F3N4O3S
Molecular Weight 450.43
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 122.41
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 4800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 4800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL157597
PubChem 10253216
SureChEMBL SCHEMBL9402221
CONTENTS