4'-[3-BUTYL-1-(2-CHLORO-5-PENTANOYL-PHENYL)-5-OXO-1,5-DIHYDRO-[1,2,4]TRIAZOL-4-YLMETHYL]-3'-FLUORO-BIPHENYL-2-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDE

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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 NBQPMNATMOGLNT-UHFFFAOYSA-N
Smiles CCCCC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O
InChI
InChI=1S/C35H40ClFN4O6S/c1-6-8-13-30(42)24-18-19-27(36)29(21-24)41-34(44)40(32(38-41)15-9-7-2)22-25-17-16-23(20-28(25)37)26-12-10-11-14-31(26)48(45,46)39-33(43)47-35(3,4)5/h10-12,14,16-21H,6-9,13,15,22H2,1-5H3,(H,39,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40ClFN4O6S
Molecular Weight 699.23
AlogP 8.34
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 133.83
Molecular species ACID
Aromatic Rings 3.0
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
- 0.91-0.912 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.91-0.912 - - -

Cross References

Resources Reference
ChEMBL CHEMBL421478
CONTENTS