iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 643

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OCc3ccccn3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(pyridin-2-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-18(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-3-5-20(16-21)38-17-19-4-1-2-11-34-19/h1-11,16H,12-15,17H2/b10-8+
  • InChiKey: 
    OQGNIEVOYVXSHE-CSKARUKUSA-N

External links


44580070
CHEMBL487496
24704549

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. 18b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.15 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 5.93
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 18b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.15
Ta Structure Name Drugbank ID
0.7000 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3821 Pyrotinib DB14993
0.3816 Neratinib DB11828
0.3799 PAC-14028 DB12428
0.3795 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine DB07427
0.3795 CP-724714 DB12302
0.3731 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline DB08386
0.3700 Morniflumate DB09285
0.3697 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE DB07994
0.3696 Cinepazet DB13342
0.3674 Gavestinel DB06741
0.3651 Tranilast DB07615
0.3641 Mardepodect DB08387
0.3636 Axitinib DB06626
0.3621 Dersalazine DB06251