N-(4'-((3-BUTYL-1-(2-CHLORO-5-PROPIONAMIDOPHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)-2-CHLOROBENZAMIDE

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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 CFMUZUVRPWGTOR-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5Cl
InChI
InChI=1S/C35H32Cl2FN5O5S/c1-3-5-14-32-40-43(30-20-24(17-18-28(30)37)39-33(44)4-2)35(46)42(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)49(47,48)41-34(45)26-11-6-8-12-27(26)36/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,39,44)(H,41,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32Cl2FN5O5S
Molecular Weight 724.63
AlogP 7.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 136.63
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 49.0

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
- 0.072-0.0721 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.072-0.0721 - - -

Cross References

Resources Reference
ChEMBL CHEMBL339672
PubChem 10032820
SureChEMBL SCHEMBL9141136
CONTENTS