6-{3-BUTYL-5-OXO-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-HEXANOIC ACID ETHYL ESTER

/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 PJQHMCYBMZPKDR-UHFFFAOYSA-N
Smiles CCCCC1=NN(CCCCCC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C28H35N7O3/c1-3-5-13-25-31-35(19-10-6-7-14-26(36)38-4-2)28(37)34(25)20-21-15-17-22(18-16-21)23-11-8-9-12-24(23)27-29-32-33-30-27/h8-9,11-12,15-18H,3-7,10,13-14,19-20H2,1-2H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35N7O3
Molecular Weight 517.62
AlogP 5.31
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 116.67
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 38.0

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
- 9.8-9.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 9.8-9.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68719
PubChem 14951069
CONTENTS