4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-METHYLBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-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 XUKGEBBKQLLORM-UHFFFAOYSA-N
Smiles CCCCC1=NN(Cc2ccccc2C)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C28H29N7O/c1-3-4-13-26-31-35(19-23-10-6-5-9-20(23)2)28(36)34(26)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)27-29-32-33-30-27/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29N7O
Molecular Weight 479.58
AlogP 5.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 90.37
Molecular species NEUTRAL
Aromatic Rings 4.0
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
- 11 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 11 - - -

Cross References

Resources Reference
ChEMBL CHEMBL314447
PubChem 14956792
SureChEMBL SCHEMBL9031879
CONTENTS