N-{4-BROMO-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}-PROPIONAMIDE

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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 ARZSHBUQUYOQDP-UHFFFAOYSA-N
Smiles CCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O
InChI
InChI=1S/C31H33BrFN5O6S/c1-6-27-35-38(25-17-21(14-15-23(25)32)34-28(39)7-2)30(41)37(27)18-20-13-12-19(16-24(20)33)22-10-8-9-11-26(22)45(42,43)36-29(40)44-31(3,4)5/h8-17H,6-7,18H2,1-5H3,(H,34,39)(H,36,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33BrFN5O6S
Molecular Weight 702.59
AlogP 5.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 145.86
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 45.0

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
- 0.56-0.561 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.56-0.561 - - -

Cross References

Resources Reference
ChEMBL CHEMBL122157
PubChem 10417321
SureChEMBL SCHEMBL9120438
CONTENTS