4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-1-(2-(BENZYLOXY)-2-PHENYLETHYL)-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 RZITYYAFNHFVJH-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(OCc2ccccc2)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6
InChI
InChI=1S/C35H35N7O2/c1-2-3-18-33-38-42(24-32(29-14-8-5-9-15-29)44-25-27-12-6-4-7-13-27)35(43)41(33)23-26-19-21-28(22-20-26)30-16-10-11-17-31(30)34-36-39-40-37-34/h4-17,19-22,32H,2-3,18,23-25H2,1H3,(H,36,37,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H35N7O2
Molecular Weight 585.7
AlogP 6.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 99.6
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 44.0

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
- 280-280 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 280-280 - - -

Cross References

Resources Reference
ChEMBL CHEMBL443005
SureChEMBL SCHEMBL7398846
CONTENTS