2-((5-BUTYL-4-(4-(2-CARBOXYBENZAMIDO)BENZYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL)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 GYMMKEUZHUBKQP-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc3ccc(NC(=O)c4ccccc4C(=O)O)cc3
InChI
InChI=1S/C29H28N4O5S/c1-2-3-12-25-31-32-29(39-18-20-8-4-5-9-22(20)27(35)36)33(25)17-19-13-15-21(16-14-19)30-26(34)23-10-6-7-11-24(23)28(37)38/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N4O5S
Molecular Weight 544.62
AlogP 5.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 159.7
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

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
- 3.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 3.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL345570
PubChem 10053126
SureChEMBL SCHEMBL9402274
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