4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(2-ETHOXY-2-PHENYLETHYL)-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 WXKLDJKUANKVBN-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(OCC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C30H33N7O2/c1-3-5-15-28-33-37(21-27(39-4-2)24-11-7-6-8-12-24)30(38)36(28)20-22-16-18-23(19-17-22)25-13-9-10-14-26(25)29-31-34-35-32-29/h6-14,16-19,27H,3-5,15,20-21H2,1-2H3,(H,31,32,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33N7O2
Molecular Weight 523.63
AlogP 5.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 99.6
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

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
- 15-15 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 15-15 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234571
PubChem 14951084
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