iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1424

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-(3-cyclohexyloxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C27H27F6NO3S/c28-26(29,30)24-18(10-12-23(35)34-13-15-36-16-14-34)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)37-19-5-2-1-3-6-19/h4,7-12,17,19H,1-3,5-6,13-16H2/b12-10+
  • InChiKey: 
    JLPFLAVJCXFYQO-ZRDIBKRKSA-N

External links


44580485
CHEMBL524292
24720283

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. 7b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.28 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 559.16 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 7.14
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 7b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.28
Ta Structure Name Drugbank ID
0.7432 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4000 Cinepazet DB13342
0.3892 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3736 Flupentixol DB00875
0.3688 Idrocilamide DB13297
0.3642 Cinepazide DB12123
0.3621 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3592 Nalfurafine DB13471
0.3559 Elafibranor DB05187
0.3514 Otilonium DB13500
0.3512 Motretinide DB13368
0.3423 Zalypsis DB12454
0.3422 (4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One DB01732
0.3409 Imrecoxib DB12354
0.3402 Rocacetrapib DB15437