4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-(2-CHLOROPHENYL)-3-PENTYL-1H-1,2,4-TRIAZOL-5(4H)-ONE

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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 KZTAUKJEFUHABC-UHFFFAOYSA-N
Smiles CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl
InChI
InChI=1S/C27H26ClN7O/c1-2-3-4-13-25-31-35(24-12-8-7-11-23(24)28)27(36)34(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-29-32-33-30-26/h5-12,14-17H,2-4,13,18H2,1H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26ClN7O
Molecular Weight 499.99
AlogP 6.47
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 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
- 5.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 5.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL316052
PubChem 14956769
SureChEMBL SCHEMBL9031734
CONTENTS