N-(4'-((3-BUTYL-5-OXO-1-(5-PROPIONAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYL)-2,5-DICHLOROBENZAMIDE

/static/temp/default.svg Search structure
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 WYPIMZRCEFEPBN-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F
InChI
InChI=1S/C36H31Cl2F4N5O5S/c1-3-5-10-32-44-47(30-19-24(43-33(48)4-2)14-15-27(30)36(40,41)42)35(50)46(32)20-22-12-11-21(17-29(22)39)25-8-6-7-9-31(25)53(51,52)45-34(49)26-18-23(37)13-16-28(26)38/h6-9,11-19H,3-5,10,20H2,1-2H3,(H,43,48)(H,45,49)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31Cl2F4N5O5S
Molecular Weight 792.63
AlogP 8.5
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 136.63
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 53.0

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
- 0.36-0.361 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.36-0.361 - - -

Cross References

Resources Reference
ChEMBL CHEMBL340078
PubChem 10373120
CONTENTS