iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1485

Identifiers

  • Canonical SMILES: 
    Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  • IUPAC name: 
    (E)-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
  • InChiKey: 
    KLSZVPNVFKKIRD-FNORWQNLSA-N

External links


11712628
CHEMBL478464
9887349
BQM
DB07486

External search

Bibliography (1)

Publication Name
Guckian KM, Lin EY, Silvian L, Friedman JE, Chin D, Scott DM. . Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.77 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 476.10 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 4.67
TPSA 55.56
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
18778938 4 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.77
Ta Structure Name Drugbank ID
1.0000 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4444 Idrocilamide DB13297
0.4214 Flupentixol DB00875
0.3896 Cinepazet DB13342
0.3856 Imrecoxib DB12354
0.3693 Semaxanib DB06436
0.3654 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3653 Tucidinostat DB06334
0.3631 Daporinad DB12731
0.3628 PAC-14028 DB12428
0.3614 Henatinib DB13019
0.3576 Zotepine DB09225
0.3563 Morniflumate DB09285
0.3516 SU-11652 DB08009
0.3500 Vortioxetine DB09068