iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1165

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OC3CCSCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(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(5-7-22(34)33-10-12-35-13-11-33)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)36-18-8-14-37-15-9-18/h1-7,16,18H,8-15H2/b7-5+
  • InChiKey: 
    VEYUKVJMTNXXSF-FNORWQNLSA-N

External links


44580575
CHEMBL496945
24708464

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. 10b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.68 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 10b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.68
Ta Structure Name Drugbank ID
0.7143 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3864 Cinepazet DB13342
0.3812 MBX-8025 DB12390
0.3617 Flupentixol DB00875
0.3575 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3557 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3537 Idrocilamide DB13297
0.3520 Cinepazide DB12123
0.3468 Motretinide DB13368
0.3443 Elafibranor DB05187
0.3370 Imrecoxib DB12354
0.3346 Zalypsis DB12454
0.3333 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE DB08195
0.3333 Tertatolol DB13775
0.3320 Rocacetrapib DB15437