N-{4-CHLORO-3-[3-ETHYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-2-ETHOXY-ACETAMIDE

/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 DECHRKDVEZQXQI-UHFFFAOYSA-N
Smiles CCOCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O
InChI
InChI=1S/C32H35ClFN5O7S/c1-6-28-36-39(26-17-22(14-15-24(26)33)35-29(40)19-45-7-2)31(42)38(28)18-21-13-12-20(16-25(21)34)23-10-8-9-11-27(23)47(43,44)37-30(41)46-32(3,4)5/h8-17H,6-7,18-19H2,1-5H3,(H,35,40)(H,37,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35ClFN5O7S
Molecular Weight 688.17
AlogP 5.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 155.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

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
- 1.9-1.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 1.9-1.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125760
PubChem 10394859
SureChEMBL SCHEMBL9241026
CONTENTS