iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1341

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(NC3CCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-(cyclobutylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C25H24F6N2O2S/c26-24(27,28)22-16(8-10-21(34)33-11-13-35-14-12-33)7-9-20(23(22)25(29,30)31)36-19-6-2-5-18(15-19)32-17-3-1-4-17/h2,5-10,15,17,32H,1,3-4,11-14H2/b10-8+
  • InChiKey: 
    NPMNYUOXEKFFIQ-CSKARUKUSA-N

External links


11656659
CHEMBL477593
9831397

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. 9

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.72 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 530.15 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.89
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 9 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 7.72
Ta Structure Name Drugbank ID
0.8797 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4044 Semaxanib DB06436
0.4019 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3990 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
0.3988 Flupentixol DB00875
0.3976 Henatinib DB13019
0.3932 Orantinib DB12072
0.3910 Idrocilamide DB13297
0.3867 SU-11652 DB08009
0.3846 Fluphenazine DB00623
0.3761 Sunitinib DB01268
0.3716 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3708 Tucidinostat DB06334
0.3684 Iferanserin DB11686
0.3674 PAC-14028 DB12428