2-(2-CHLORO-PHENYL)-5-PROPYL-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 ZOWDYQLVMFRFBS-UHFFFAOYSA-N
Smiles CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl
InChI
InChI=1S/C25H22ClN7O/c1-2-7-23-29-33(22-11-6-5-10-21(22)26)25(34)32(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)24-27-30-31-28-24/h3-6,8-15H,2,7,16H2,1H3,(H,27,28,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22ClN7O
Molecular Weight 471.94
AlogP 5.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 34.0

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
- 14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL315128
PubChem 14956766
SureChEMBL SCHEMBL9053623
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