iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 395

Identifiers

  • Canonical SMILES: 
    CC(=O)N1CCC(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-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C28H29F6N3O3S/c1-18(38)36-11-9-20(10-12-36)35-21-3-2-4-22(17-21)41-23-7-5-19(6-8-24(39)37-13-15-40-16-14-37)25(27(29,30)31)26(23)28(32,33)34/h2-8,17,20,35H,9-16H2,1H3/b8-6+
  • InChiKey: 
    ZBDUGVCGVJAVEM-SOFGYWHQSA-N

External links


44579348
CHEMBL486060
24702743

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. 23

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.15 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 601.18 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.23
TPSA 61.88
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 23 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.8125 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4353 Henatinib DB13019
0.4000 Fluphenazine DB00623
0.3943 Vorolanib DB15247
0.3936 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3931 Daporinad DB12731
0.3920 Iferanserin DB11686
0.3876 Periciazine DB01608
0.3869 R-30490 DB09179
0.3869 Thioridazine DB00679
0.3825 Flupentixol DB00875
0.3825 Acetophenazine DB01063
0.3822 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3818 Alectinib DB11363
0.3814 Semaxanib DB06436