2-BIPHENYL-2-YL-5-BUTYL-4-[2'-(2H-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 HAIVKSHDQLOZEG-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5c6ccccc6
InChI
InChI=1S/C32H29N7O/c1-2-3-17-30-35-39(29-16-10-9-14-27(29)24-11-5-4-6-12-24)32(40)38(30)22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)31-33-36-37-34-31/h4-16,18-21H,2-3,17,22H2,1H3,(H,33,34,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H29N7O
Molecular Weight 527.62
AlogP 6.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 40.0

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
- 3.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 3.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL315776
PubChem 14956753
SureChEMBL SCHEMBL9033733
CONTENTS