iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1080

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OC2CCOCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[2-(oxan-4-yloxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C26H25F6NO4S/c27-25(28,29)23-17(6-8-22(34)33-11-15-36-16-12-33)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)37-18-9-13-35-14-10-18/h1-8,18H,9-16H2/b8-6+
  • InChiKey: 
    VQFPBCXPBVPOKI-SOFGYWHQSA-N

External links


44580529
CHEMBL497978
24709345

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. 9a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.60 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 561.14 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.31
TPSA 48.00
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 9a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.60
Ta Structure Name Drugbank ID
0.7190 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3966 Cinepazet DB13342
0.3862 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3784 Flupentixol DB00875
0.3693 Cinepazide DB12123
0.3596 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3574 Nalfurafine DB13471
0.3562 Idrocilamide DB13297
0.3478 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3472 Cenicriviroc DB11758
0.3462 Elafibranor DB05187
0.3460 Zalypsis DB12454
0.3410 Motretinide DB13368
0.3389 Imrecoxib DB12354
0.3387 Tranilast DB07615