2-(4-((3-BUTYL-5-(2-METHYLBENZYLTHIO)-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 KOSBNNTYXSDXNA-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCc2ccccc2C)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C29H30N4O3S/c1-3-4-13-26-31-32-29(37-19-22-10-6-5-9-20(22)2)33(26)18-21-14-16-23(17-15-21)30-27(34)24-11-7-8-12-25(24)28(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,34)(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30N4O3S
Molecular Weight 514.64
AlogP 6.39
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 122.41
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

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
- 14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL156084
PubChem 10369225
SureChEMBL SCHEMBL9402402
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