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-FLUOROBENZAMIDE

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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 JSIOYLLLTSFGGX-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4F)c5cc(NC(=O)CC)ccc5C(F)(F)F
InChI
InChI=1S/C36H32F5N5O5S/c1-3-5-14-32-43-46(30-20-24(42-33(47)4-2)17-18-27(30)36(39,40)41)35(49)45(32)21-23-16-15-22(19-29(23)38)25-10-7-9-13-31(25)52(50,51)44-34(48)26-11-6-8-12-28(26)37/h6-13,15-20H,3-5,14,21H2,1-2H3,(H,42,47)(H,44,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H32F5N5O5S
Molecular Weight 741.73
AlogP 7.38
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 52.0

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
- 0.22-0.22 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.22-0.22 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125280
PubChem 10259447
SureChEMBL SCHEMBL9145045
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