iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 195

Identifiers

  • Canonical SMILES: 
    CN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  • IUPAC name: 
    (E)-3-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C27H29F6N3O2S/c1-35-11-9-19(10-12-35)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(37)36-13-15-38-16-14-36)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,9-16H2,1H3/b8-6+
  • InChiKey: 
    CAESXWPQYVXWFJ-SOFGYWHQSA-N

External links


44579294
CHEMBL520731
24717623

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. 18

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 9.30 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 573.19 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.00
TPSA 44.81
RB 8
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 18 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 9.30
Ta Structure Name Drugbank ID
0.8298 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4235 Henatinib DB13019
0.4070 Fluphenazine DB00623
0.3908 Iferanserin DB11686
0.3889 Flupentixol DB00875
0.3878 Vorolanib DB15247
0.3874 Semaxanib DB06436
0.3874 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3871 Alectinib DB11363
0.3864 Periciazine DB01608
0.3855 Thioridazine DB00679
0.3850 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3837 Daporinad DB12731
0.3812 Acetophenazine DB01063
0.3801 Trifluoperazine DB00831