2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

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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 DQNOTSAWJZKWSG-UHFFFAOYSA-N
Smiles CCCCc1nc2cccc(C(=O)OCC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C28H28N6O2/c1-3-5-13-25-29-24-12-8-11-23(28(35)36-4-2)26(24)34(25)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)27-30-32-33-31-27/h6-12,14-17H,3-5,13,18H2,1-2H3,(H,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28N6O2
Molecular Weight 480.56
AlogP 6.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 98.58
Molecular species ACID
Aromatic Rings 5.0
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
- 1393.16-1400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 1393.16-1400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL301072
PubChem 19792093
SureChEMBL SCHEMBL9194925
CONTENTS