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

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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 AFPHKCUEOXGHBP-UHFFFAOYSA-N
Smiles CCCSc1nnc(CSc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N4O3S2
Molecular Weight 518.65
AlogP 5.67
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 147.7
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 36.0

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
- 1200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 1200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL350697
PubChem 10481742
SureChEMBL SCHEMBL9402338
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