iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1326

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OC2CCSCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[2-(thian-4-yloxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C26H25F6NO3S2/c27-25(28,29)23-17(6-8-22(34)33-11-13-35-14-12-33)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)36-18-9-15-37-16-10-18/h1-8,18H,9-16H2/b8-6+
  • InChiKey: 
    ZZSDJBZHPJZXBL-SOFGYWHQSA-N

External links


44580574
CHEMBL496738
24706278

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. 10a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.26 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 577.12 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.20
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 10a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.26
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
0.3799 Cinepazet DB13342
0.3676 MBX-8025 DB12390
0.3636 Tertatolol DB13775
0.3560 Flupentixol DB00875
0.3516 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3502 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3476 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3467 Idrocilamide DB13297
0.3462 Cinepazide DB12123
0.3409 Motretinide DB13368
0.3387 Elafibranor DB05187
0.3321 Cenicriviroc DB11758
0.3316 Tranilast DB07615
0.3315 Imrecoxib DB12354