4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-BENZYL-3-BUTYL-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 CLIGTAMVAYBTCT-UHFFFAOYSA-N
Smiles CCCCC1=NN(Cc2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C27H27N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O
Molecular Weight 465.55
AlogP 5.36
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 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
- 4.6-16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 4.6 - - -
Rattus norvegicus
- 16-16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL422593
PubChem 10183373
SureChEMBL SCHEMBL7833154
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