iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 85

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OCc2ccccc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-(2-phenylmethoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C28H23F6NO3S/c29-27(30,31)25-20(11-13-24(36)35-14-16-37-17-15-35)10-12-23(26(25)28(32,33)34)39-22-9-5-4-8-21(22)38-18-19-6-2-1-3-7-19/h1-13H,14-18H2/b13-11+
  • InChiKey: 
    WVKIRPXFXBGIEJ-ACCUITESSA-N

External links


44580772
CHEMBL500111
24708186

External search

Bibliography (1)

Publication Name
Lin EY, Guckian KM, Silvian L, Chin D, Boriack-Sjodin PA, van Vlijmen H, Friedman JE, Scott DM. . Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 17a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.62 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 567.13 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 7.07
TPSA 38.77
RB 9
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
18783948 17a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.62
Ta Structure Name Drugbank ID
0.7586 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4072 Cinepazet DB13342
0.3851 Tranilast DB07615
0.3768 Idrocilamide DB13297
0.3722 Flupentixol DB00875
0.3684 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3611 Zotepine DB09225
0.3546 Cinepazide DB12123
0.3494 Motretinide DB13368
0.3483 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3468 Imrecoxib DB12354
0.3450 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3445 Rocacetrapib DB15437
0.3441 Arhalofenate DB11811
0.3390 Elafibranor DB05187