iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1415

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(NC3CCS(=O)(=O)CC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-[(1,1-dioxothian-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C26H26F6N2O4S2/c27-25(28,29)23-17(5-7-22(35)34-10-12-38-13-11-34)4-6-21(24(23)26(30,31)32)39-20-3-1-2-19(16-20)33-18-8-14-40(36,37)15-9-18/h1-7,16,18,33H,8-15H2/b7-5+
  • InChiKey: 
    WMEFWYNKCHWYAA-FNORWQNLSA-N

External links


59006916

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. 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.22 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 608.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.82
TPSA 75.71
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 13 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.22
Ta Structure Name Drugbank ID
0.7800 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4072 Bicalutamide DB01128
0.4072 (R)-Bicalutamide DB02932
0.3904 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3778 Henatinib DB13019
0.3769 Semaxanib DB06436
0.3766 SU-11652 DB08009
0.3694 Orantinib DB12072
0.3682 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3632 Flupentixol DB00875
0.3610 Sunitinib DB01268
0.3490 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3487 Elobixibat DB12486
0.3475 Vorolanib DB15247
0.3467 Idrocilamide DB13297