2-BUTYL-7-METHOXYMETHYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-BENZOIMIDAZOLE

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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 OOTKPZWOHUCOTI-UHFFFAOYSA-N
Smiles CCCCc1nc2cccc(COC)c2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C27H28N6O/c1-3-4-12-25-28-24-11-7-8-21(18-34-2)26(24)33(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-29-31-32-30-27/h5-11,13-16H,3-4,12,17-18H2,1-2H3,(H,29,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28N6O
Molecular Weight 452.55
AlogP 5.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 81.51
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 34.0

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
- 600-601.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 600-601.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL275304
PubChem 19792191
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