iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 719

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OCc3cccnc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(7-9-23(36)35-11-13-37-14-12-35)6-8-22(25(24)27(31,32)33)39-21-5-1-4-20(15-21)38-17-18-3-2-10-34-16-18/h1-10,15-16H,11-14,17H2/b9-7+
  • InChiKey: 
    BMLUKZUMDLIBNN-VQHVLOKHSA-N

External links


44580239
CHEMBL501166
24711603

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. 19b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.16 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 19b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.16
Ta Structure Name Drugbank ID
0.7273 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4180 Morniflumate DB09285
0.3904 Tucidinostat DB06334
0.3898 Daporinad DB12731
0.3839 PAC-14028 DB12428
0.3820 Cinepazet DB13342
0.3812 GSK-256066 DB12137
0.3799 Bitopertin DB12426
0.3696 Tranilast DB07615
0.3691 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3690 Henatinib DB13019
0.3690 Buquinolate DB11378
0.3649 CP-724714 DB12302
0.3627 Nequinate DB11433
0.3611 VS-4718 DB15273