iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 83

Identifiers

  • Canonical SMILES: 
    C[C@H]1CC[C@H](CC1)Oc1cccc(c1)Sc1ccc(\C=C\C(=O)N2CCOCC2)c(C(F)(F)F)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-(4-methylcyclohexyl)oxyphenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C28H29F6NO3S/c1-18-5-9-20(10-6-18)38-21-3-2-4-22(17-21)39-23-11-7-19(8-12-24(36)35-13-15-37-16-14-35)25(27(29,30)31)26(23)28(32,33)34/h2-4,7-8,11-12,17-18,20H,5-6,9-10,13-16H2,1H3/b12-8+/t18-,20+
  • InChiKey: 
    YCBXYRIEXMXDKQ-RVZNYTPASA-N

External links


44580638
CHEMBL501976
24710158

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. 11b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.07 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 573.18 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 7.43
TPSA 38.77
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
18783948 11b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.07
Ta Structure Name Drugbank ID
0.7383 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3977 Cinepazet DB13342
0.3871 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3716 Flupentixol DB00875
0.3662 Idrocilamide DB13297
0.3633 Nalfurafine DB13471
0.3621 Cinepazide DB12123
0.3600 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3568 Otilonium DB13500
0.3539 Elafibranor DB05187
0.3491 Motretinide DB13368
0.3444 Rocacetrapib DB15437
0.3427 Daporinad DB12731
0.3410 Zalypsis DB12454
0.3404 (4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One DB01732