iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 332

Identifiers

  • Canonical SMILES: 
    CC(C)N1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C29H33F6N3O2S/c1-19(2)37-12-10-21(11-13-37)36-22-4-3-5-23(18-22)41-24-8-6-20(7-9-25(39)38-14-16-40-17-15-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,18-19,21,36H,10-17H2,1-2H3/b9-7+
  • InChiKey: 
    VORCYKUSPCBIIJ-VQHVLOKHSA-N

External links


25032785
CHEMBL488318
24703742

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 9.46 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 601.22 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.78
TPSA 44.81
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
18778938 20 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 9.46
Ta Structure Name Drugbank ID
0.8239 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4274 Henatinib DB13019
0.4046 Fluphenazine DB00623
0.3966 Iferanserin DB11686
0.3920 Periciazine DB01608
0.3916 Thioridazine DB00679
0.3904 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3895 Daporinad DB12731
0.3867 Flupentixol DB00875
0.3862 Vorolanib DB15247
0.3856 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3854 Semaxanib DB06436
0.3853 Alectinib DB11363
0.3832 R-30490 DB09179
0.3820 Metopimazine DB13591