5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2-P-TOLYL-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 CNWVGLWMJZIYMP-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(C)cc5
InChI
InChI=1S/C27H27N7O/c1-3-4-9-25-30-34(22-16-10-19(2)11-17-22)27(35)33(25)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26-28-31-32-29-26/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,28,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O
Molecular Weight 465.55
AlogP 5.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

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
- 16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL86906
PubChem 14956745
SureChEMBL SCHEMBL9032722
CONTENTS