N-{4-BROMO-3-[3-BUTYL-4-(3-FLUORO-2'-(N-T-BUTYLOXYCARBONYL)-SULFANAMIDO-BIPHENYL-4-YLMETHYL)-5-OXO-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL]-PHENYL}-BENZAMIDE

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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 HUYZFSOAXSLWIU-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br
InChI
InChI=1S/C37H37BrFN5O6S/c1-5-6-16-33-41-44(31-22-27(19-20-29(31)38)40-34(45)24-12-8-7-9-13-24)36(47)43(33)23-26-18-17-25(21-30(26)39)28-14-10-11-15-32(28)51(48,49)42-35(46)50-37(2,3)4/h7-15,17-22H,5-6,16,23H2,1-4H3,(H,40,45)(H,42,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H37BrFN5O6S
Molecular Weight 778.69
AlogP 7.89
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 145.85
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 51.0

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
- 0.19-0.19 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.19-0.19 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125008
PubChem 10462933
SureChEMBL SCHEMBL9399409
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