iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 659

Identifiers

  • Canonical SMILES: 
    O=C(O)[C@H]1CC[C@@H](CC1)COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(C(F)(F)F)c1C(F)(F)F
  • IUPAC name: 
    4-[[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenoxy]methyl]cyclohexane-1-carboxylic acid
  • InChi: 
    InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20-
  • InChiKey: 
    AXSOGTWJBSDWJQ-WDYYSVFXSA-N

External links


24875322
CHEMBL502756
24710186
E2M

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. 22a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 9.22 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 617.17 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 6.68
TPSA 76.07
RB 10
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 22a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 9.22
Ta Structure Name Drugbank ID
0.7006 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3876 Cinepazet DB13342
0.3711 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3602 Tranilast DB07615
0.3582 Lefradafiban DB04863
0.3571 Nalfurafine DB13471
0.3560 Otilonium DB13500
0.3560 Flupentixol DB00875
0.3533 Elafibranor DB05187
0.3529 Fradafiban DB06472
0.3516 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3470 Cenicriviroc DB11758
0.3467 Idrocilamide DB13297
0.3462 Cinepazide DB12123
0.3451 FKB-001 DB02888