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

/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 HAODXFCPCFJKSK-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CN(Cc2ccccc2)S(=O)(=O)c3ccc(C)cc3)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6
InChI
InChI=1S/C38H38N6O3S/c1-3-4-12-33-22-21-32(27-43(25-29-10-6-5-7-11-29)48(46,47)34-23-15-28(2)16-24-34)38(45)44(33)26-30-17-19-31(20-18-30)35-13-8-9-14-36(35)37-39-41-42-40-37/h5-11,13-24H,3-4,12,25-27H2,1-2H3,(H,39,40,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H38N6O3S
Molecular Weight 658.81
AlogP 7.13
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 48.0

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
- 16.5-60617776.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 16.5-60617776.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL161317
PubChem 44374346
CONTENTS