iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 880

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OCc3ccncc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(pyridin-4-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(5-7-23(36)35-12-14-37-15-13-35)4-6-22(25(24)27(31,32)33)39-21-3-1-2-20(16-21)38-17-18-8-10-34-11-9-18/h1-11,16H,12-15,17H2/b7-5+
  • InChiKey: 
    LUWQOLUBBVTNCZ-FNORWQNLSA-N

External links


44580241
CHEMBL501430
24711079

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. 20b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.28 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 568.13 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.85
TPSA 51.66
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 20b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.28
Ta Structure Name Drugbank ID
0.7517 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3931 Cinepazet DB13342
0.3710 Tucidinostat DB06334
0.3698 Morniflumate DB09285
0.3677 PAC-14028 DB12428
0.3646 Tranilast DB07615
0.3632 GSK-256066 DB12137
0.3616 Daporinad DB12731
0.3611 Idrocilamide DB13297
0.3607 CP-724714 DB12302
0.3602 Flupentixol DB00875
0.3581 Bitopertin DB12426
0.3559 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3550 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol DB07258
0.3538 Zalypsis DB12454