PENTANOIC ACID {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]-4-TRIFLUOROMETHYL-PHENYL}-AMIDE

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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 JVXHBBSLNXAWFY-UHFFFAOYSA-N
Smiles CCCCC(=O)Nc1ccc(c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F
InChI
InChI=1S/C34H37F4N5O6S/c1-6-8-13-30(44)39-23-16-17-25(34(36,37)38)27(19-23)43-32(46)42(29(7-2)40-43)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)50(47,48)41-31(45)49-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,39,44)(H,41,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H37F4N5O6S
Molecular Weight 719.75
AlogP 7.08
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 145.86
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 50.0

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
- 0.41-0.41 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.41-0.41 - - -

Cross References

Resources Reference
ChEMBL CHEMBL338889
PubChem 10462573
SureChEMBL SCHEMBL9119170
CONTENTS