2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID BUTYL 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 WCNAWENKGGEKNT-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)c12
InChI
InChI=1S/C30H32N6O2/c1-3-5-14-27-31-26-13-9-12-25(30(37)38-19-6-4-2)28(26)36(27)20-21-15-17-22(18-16-21)23-10-7-8-11-24(23)29-32-34-35-33-29/h7-13,15-18H,3-6,14,19-20H2,1-2H3,(H,32,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N6O2
Molecular Weight 508.61
AlogP 7.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 98.58
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 38.0

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
- 1200-1300.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 1200-1300.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL49930
PubChem 19792113
SureChEMBL SCHEMBL9198023
CONTENTS