2-(1-BENZYL-2-OXO-2-PHENYL-ETHYL)-5-BUTYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-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 LRWLVSQTBCYMQX-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(Cc2ccccc2)C(=O)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6
InChI
InChI=1S/C35H33N7O2/c1-2-3-18-32-38-42(31(23-25-12-6-4-7-13-25)33(43)28-14-8-5-9-15-28)35(44)41(32)24-26-19-21-27(22-20-26)29-16-10-11-17-30(29)34-36-39-40-37-34/h4-17,19-22,31H,2-3,18,23-24H2,1H3,(H,36,37,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H33N7O2
Molecular Weight 583.68
AlogP 7.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 107.44
Molecular species ACID
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
- 5800-5800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 5800-5800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL306328
PubChem 14951089
SureChEMBL SCHEMBL7390173
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