N-(4'-((3-BUTYL-1-(2-CHLORO-5-PROPIONAMIDOPHENYL)-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)BIPHENYL-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 MYTHJYFDPXKFIJ-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5Cl
InChI
InChI=1S/C35H33Cl2N5O5S/c1-3-5-14-32-39-42(30-21-25(19-20-29(30)37)38-33(43)4-2)35(45)41(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(46,47)40-34(44)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,38,43)(H,40,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H33Cl2N5O5S
Molecular Weight 706.64
AlogP 7.35
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 48.0

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
- 0.17-0.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.17-0.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL93907
SureChEMBL SCHEMBL9146382
CONTENTS