(Z)-4-((2-BUTYL-5-((1,3-DIBUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)-N-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

/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 BPICHWHEATXJIM-QJOMJCCJSA-N
Smiles CCCCN1C(=O)N(CCCC)\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)S(=O)(=O)NC(F)(F)F)\C1=O
InChI
InChI=1S/C27H36F3N5O4S/c1-4-7-10-24-31-18-21(17-23-25(36)34(16-9-6-3)26(37)33(23)15-8-5-2)35(24)19-20-11-13-22(14-12-20)40(38,39)32-27(28,29)30/h11-14,17-18,32H,4-10,15-16,19H2,1-3H3/b23-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36F3N5O4S
Molecular Weight 583.67
AlogP 6.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 112.99
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 40.0

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
- 29.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 29.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259777
PubChem 76333686
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