2-(2-BENZYL-PHENYL)-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 FCLZPSNCFZACFI-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cc6ccccc6
InChI
InChI=1S/C33H31N7O/c1-2-3-17-31-36-40(30-16-10-7-13-27(30)22-24-11-5-4-6-12-24)33(41)39(31)23-25-18-20-26(21-19-25)28-14-8-9-15-29(28)32-34-37-38-35-32/h4-16,18-21H,2-3,17,22-23H2,1H3,(H,34,35,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H31N7O
Molecular Weight 541.65
AlogP 7.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 41.0

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 CHEMBL407827
PubChem 14956754
SureChEMBL SCHEMBL9033061
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