iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 608

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OCc2ccncc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[2-(pyridin-4-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(6-8-23(36)35-13-15-37-16-14-35)5-7-22(25(24)27(31,32)33)39-21-4-2-1-3-20(21)38-17-18-9-11-34-12-10-18/h1-12H,13-17H2/b8-6+
  • InChiKey: 
    ONDASBAVURIEBH-SOFGYWHQSA-N

External links


44580240
CHEMBL524347
24720326

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. 20a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.43 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 568.13 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.85
TPSA 51.66
RB 9
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 20a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.43
Ta Structure Name Drugbank ID
0.7417 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3950 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3886 Cinepazet DB13342
0.3817 Tucidinostat DB06334
0.3757 Tranilast DB07615
0.3660 Morniflumate DB09285
0.3644 PAC-14028 DB12428
0.3596 GSK-256066 DB12137
0.3579 Henatinib DB13019
0.3575 Daporinad DB12731
0.3575 CP-724714 DB12302
0.3564 Flupentixol DB00875
0.3562 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3562 Idrocilamide DB13297
0.3550 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180