N-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-6-BUTYL-2-OXO-1,2-DIHYDROPYRIDIN-3-YL)METHYL)-N-BENZYLBENZENESULFONAMIDE

/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 QDQJVLNXDMBACO-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CN(Cc2ccccc2)S(=O)(=O)c3ccccc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6
InChI
InChI=1S/C37H36N6O3S/c1-2-3-14-32-24-23-31(27-42(25-28-12-6-4-7-13-28)47(45,46)33-15-8-5-9-16-33)37(44)43(32)26-29-19-21-30(22-20-29)34-17-10-11-18-35(34)36-38-40-41-39-36/h4-13,15-24H,2-3,14,25-27H2,1H3,(H,38,39,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H36N6O3S
Molecular Weight 644.79
AlogP 6.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 120.52
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 47.0

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
- 12-83348924.45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 12-83348924.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL350523
PubChem 44374315
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