iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 95

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(NC3CCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-(cyclopentylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C26H26F6N2O2S/c27-25(28,29)23-17(9-11-22(35)34-12-14-36-15-13-34)8-10-21(24(23)26(30,31)32)37-20-7-3-6-19(16-20)33-18-4-1-2-5-18/h3,6-11,16,18,33H,1-2,4-5,12-15H2/b11-9+
  • InChiKey: 
    LQONBFLCEHNJJY-PKNBQFBNSA-N

External links


44579162
CHEMBL515964
24716837

External search

Bibliography (1)

Publication Name
Guckian KM, Lin EY, Silvian L, Friedman JE, Chin D, Scott DM. . Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 8

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.35 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 544.16 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.33
TPSA 41.57
RB 8
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
18778938 8 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.35
Ta Structure Name Drugbank ID
0.8603 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3978 Semaxanib DB06436
0.3963 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3932 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3930 Henatinib DB13019
0.3920 Flupentixol DB00875
0.3880 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3876 Orantinib DB12072
0.3860 Iferanserin DB11686
0.3860 Fluphenazine DB00623
0.3824 Idrocilamide DB13297
0.3816 SU-11652 DB08009
0.3787 Daporinad DB12731
0.3743 Dutasteride DB01126
0.3736 Fexaramine DB02545