iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 745

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(NC3CCNCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(piperidin-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C26H27F6N3O2S/c27-25(28,29)23-17(5-7-22(36)35-12-14-37-15-13-35)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)34-18-8-10-33-11-9-18/h1-7,16,18,33-34H,8-15H2/b7-5+
  • InChiKey: 
    BAHKPHNZYOKPQK-FNORWQNLSA-N

External links


44579258
CHEMBL491402
24705471

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. 17

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.85 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 559.17 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 4.62
TPSA 53.60
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 17 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.85
Ta Structure Name Drugbank ID
0.8357 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4252 Henatinib DB13019
0.4094 Fluphenazine DB00623
0.3911 Flupentixol DB00875
0.3895 Semaxanib DB06436
0.3893 Vorolanib DB15247
0.3891 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3851 Iferanserin DB11686
0.3833 Acetophenazine DB01063
0.3825 Alectinib DB11363
0.3824 Trifluoperazine DB00831
0.3807 Periciazine DB01608
0.3803 Orantinib DB12072
0.3797 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3795 Thioridazine DB00679