iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1021

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OCc3c[nH]cn3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-(1H-imidazol-5-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C25H21F6N3O3S/c26-24(27,28)22-16(5-7-21(35)34-8-10-36-11-9-34)4-6-20(23(22)25(29,30)31)38-19-3-1-2-18(12-19)37-14-17-13-32-15-33-17/h1-7,12-13,15H,8-11,14H2,(H,32,33)/b7-5+
  • InChiKey: 
    XHNFQBYXWHWBKQ-FNORWQNLSA-N

External links


44580770
CHEMBL496105
24707482

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. 15b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.17 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 557.12 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 5.03
TPSA 67.45
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 15b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.17
Ta Structure Name Drugbank ID
0.6956 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3826 E-2012 DB05171
0.3746 Henatinib DB13019
0.3745 Cenicriviroc DB11758
0.3676 Cinepazet DB13342
0.3641 SU9516 DB03428
0.3632 Tranilast DB07615
0.3614 Morniflumate DB09285
0.3605 PAC-14028 DB12428
0.3571 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3508 SU-11652 DB08009
0.3498 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE DB07078
0.3496 Famitinib DB11741
0.3489 Dersalazine DB06251
0.3485 Tucidinostat DB06334