iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 718

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OCc3ccccc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-(3-phenylmethoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C28H23F6NO3S/c29-27(30,31)25-20(10-12-24(36)35-13-15-37-16-14-35)9-11-23(26(25)28(32,33)34)39-22-8-4-7-21(17-22)38-18-19-5-2-1-3-6-19/h1-12,17H,13-16,18H2/b12-10+
  • InChiKey: 
    UDJIFGWLUPATRA-ZRDIBKRKSA-N

External links


44580068
CHEMBL487291
24704544

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. 17b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.66 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 17b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.66
Ta Structure Name Drugbank ID
0.7746 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4146 Cinepazet DB13342
0.3852 Idrocilamide DB13297
0.3785 Flupentixol DB00875
0.3757 Tranilast DB07615
0.3750 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3672 Zotepine DB09225
0.3610 Cinepazide DB12123
0.3558 Motretinide DB13368
0.3529 Imrecoxib DB12354
0.3497 Arhalofenate DB11811
0.3489 Rocacetrapib DB15437
0.3448 Elafibranor DB05187
0.3439 Morniflumate DB09285
0.3416 Proparacaine DB00807