3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-5-(THIOPHEN-2-YL)-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE

/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 LINVQEDPWSEFTL-UHFFFAOYSA-N
Smiles CCCCc1nc2C=CN(C(=O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5)c6cccs6
InChI
InChI=1S/C28H25N7OS/c1-2-3-9-24-29-23-15-16-34(25-10-6-17-37-25)28(36)26(23)35(24)18-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-30-32-33-31-27/h4-8,10-17H,2-3,9,18H2,1H3,(H,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25N7OS
Molecular Weight 507.61
AlogP 5.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 120.83
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
- 527229861.42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 527229861.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281567
PubChem 76316142
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