1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-6-METHOXY-1H-BENZO[D]IMIDAZOLE

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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 RNFPQAYHCNOZCL-UHFFFAOYSA-N
Smiles CCCCc1nc2ccc(OC)cc2n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C26H26N6O/c1-3-4-9-25-27-23-15-14-20(33-2)16-24(23)32(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-28-30-31-29-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26N6O
Molecular Weight 438.52
AlogP 5.95
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 81.51
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 33.0

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
- 1100-1101.54 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 1100-1101.54 - - -

Cross References

Resources Reference
ChEMBL CHEMBL299980
PubChem 44295557
SureChEMBL SCHEMBL9195684
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