iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 513

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OCc2cccs2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[2-(thiophen-2-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C26H21F6NO3S2/c27-25(28,29)23-17(8-10-22(34)33-11-13-35-14-12-33)7-9-21(24(23)26(30,31)32)38-20-6-2-1-5-19(20)36-16-18-4-3-15-37-18/h1-10,15H,11-14,16H2/b10-8+
  • InChiKey: 
    PQEXIWGLHFOPDT-CSKARUKUSA-N

External links


44580771
CHEMBL496106
24707483

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. 16a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.96 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 573.09 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.98
TPSA 38.77
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 16a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.96
Ta Structure Name Drugbank ID
0.6548 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3670 Duloxetine DB00476
0.3579 Cinepazet DB13342
0.3448 Simenepag isopropyl DB12977
0.3401 Tranilast DB07615
0.3385 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3366 Flupentixol DB00875
0.3333 Zotepine DB09225
0.3240 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3230 Idrocilamide DB13297
0.3216 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID DB07976
0.3192 Cenicriviroc DB11758
0.3188 Arhalofenate DB11811
0.3176 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID DB07977
0.3162 Tenidap DB13481