iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1034

Identifiers

  • Canonical SMILES:
    FC(F)(F)c1c(Sc2cccc(NC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name:
    (E)-3-[4-[3-(cyclohexylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi:
    InChI=1S/C27H28F6N2O2S/c28-26(29,30)24-18(10-12-23(36)35-13-15-37-16-14-35)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)34-19-5-2-1-3-6-19/h4,7-12,17,19,34H,1-3,5-6,13-16H2/b12-10+
  • InChiKey:
    ZTROBKLFMPLYHQ-ZRDIBKRKSA-N

External links


44579161

CHEMBL478216

24698846

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. 7

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.55 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 558.18 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.77
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 7 ITAL
P20701

Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.55
Ta Structure Name Drugbank ID
0.8478 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3977 Iferanserin DB11686
0.3936 Semaxanib DB06436
0.3927 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3923 Fexaramine DB02545
0.3905 Daporinad DB12731
0.3900 Henatinib DB13019
0.3894 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3876 Flupentixol DB00875
0.3855 Dutasteride DB01126
0.3839 Orantinib DB12072
0.3838 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3783 SU-11652 DB08009
0.3768 Idrocilamide DB13297
0.3736 Fluphenazine DB00623