PENTANOIC ACID {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}-AMIDE

/static/temp/default.svg Search structure
Synonyms
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 TVHACRDUPFKWBO-UHFFFAOYSA-N
Smiles CCCCC(=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/C33H37BrFN5O6S/c1-6-8-13-30(41)36-23-16-17-25(34)27(19-23)40-32(43)39(29(7-2)37-40)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H37BrFN5O6S
Molecular Weight 730.64
AlogP 6.89
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 145.86
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
- 0.16-0.16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.16-0.16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL338027
PubChem 9853391
SureChEMBL SCHEMBL9120936
CONTENTS