iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1571

Identifiers

  • Canonical SMILES: 
    CNc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  • IUPAC name: 
    (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+
  • InChiKey: 
    BWZVEDBBEOJBAG-SOFGYWHQSA-N

External links


44579159
CHEMBL479061
24699504

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. 5

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.40 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 490.11 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 4.98
TPSA 41.57
RB 7
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 5 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.40
Ta Structure Name Drugbank ID
0.9512 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4228 Idrocilamide DB13297
0.4061 Flupentixol DB00875
0.3876 Semaxanib DB06436
0.3846 Tucidinostat DB06334
0.3810 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3750 Morniflumate DB09285
0.3750 Cinepazet DB13342
0.3745 Henatinib DB13019
0.3732 Vortioxetine DB09068
0.3713 Orantinib DB12072
0.3711 Imrecoxib DB12354
0.3700 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3665 SU-11652 DB08009
0.3620 Sunitinib DB01268