{2-BUTYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-BENZOIMIDAZOL-4-YL}-ACETIC ACID ETHYL ESTER

/static/temp/default.svg Search structure
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 UBJNXXQPJTWYNV-UHFFFAOYSA-N
Smiles CCCCc1nc2cccc(CC(=O)OCC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C29H30N6O2/c1-3-5-13-26-30-25-12-8-9-22(18-27(36)37-4-2)28(25)35(26)19-20-14-16-21(17-15-20)23-10-6-7-11-24(23)29-31-33-34-32-29/h6-12,14-17H,3-5,13,18-19H2,1-2H3,(H,31,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30N6O2
Molecular Weight 494.59
AlogP 6.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 98.58
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 37.0

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
- 250-250.03 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 250-250.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL300451
PubChem 19889599
SureChEMBL SCHEMBL9193395
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