2-(4-((3-(BENZYLTHIO)-5-BUTYL-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 CVMYCJKHRJUCKL-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C28H28N4O3S/c1-2-3-13-25-30-31-28(36-19-21-9-5-4-6-10-21)32(25)18-20-14-16-22(17-15-20)29-26(33)23-11-7-8-12-24(23)27(34)35/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,33)(H,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28N4O3S
Molecular Weight 500.61
AlogP 5.9
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 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
- 15 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 15 - - -

Cross References

Resources Reference
ChEMBL CHEMBL352235
PubChem 11755714
SureChEMBL SCHEMBL9402209
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