iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 43

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2ccccc2OCc2ccccn2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[2-(pyridin-2-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-18(9-11-23(36)35-13-15-37-16-14-35)8-10-22(25(24)27(31,32)33)39-21-7-2-1-6-20(21)38-17-19-5-3-4-12-34-19/h1-12H,13-17H2/b11-9+
  • InChiKey: 
    PKSKMDBFTLPBGD-PKNBQFBNSA-N

External links


44580069
CHEMBL521385
24719497

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. 18a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.01 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 5.93
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 18a ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.01
Ta Structure Name Drugbank ID
0.6871 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3887 Pyrotinib DB14993
0.3886 Neratinib DB11828
0.3750 Gavestinel DB06741
0.3750 PAC-14028 DB12428
0.3744 CP-724714 DB12302
0.3737 Tranilast DB07615
0.3728 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine DB07427
0.3667 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- DB08068
0.3662 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3645 Morniflumate DB09285
0.3645 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE DB07994
0.3636 Cinepazet DB13342
0.3620 Henatinib DB13019
0.3587 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE DB07078