5-BUTYL-2-OCTYL-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

/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 LZSVQKMVJAGPCP-UHFFFAOYSA-N
Smiles CCCCCCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O
InChI
InChI=1S/C28H37N7O/c1-3-5-7-8-9-12-20-35-28(36)34(26(31-35)15-6-4-2)21-22-16-18-23(19-17-22)24-13-10-11-14-25(24)27-29-32-33-30-27/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H37N7O
Molecular Weight 487.64
AlogP 6.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

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
- 170-170 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 170-170 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68275
PubChem 10141058
SureChEMBL SCHEMBL7828364
CONTENTS