iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1390

Identifiers

  • Canonical SMILES: 
    CCCN1CCC(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-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C29H33F6N3O2S/c1-2-12-37-13-10-21(11-14-37)36-22-4-3-5-23(19-22)41-24-8-6-20(7-9-25(39)38-15-17-40-18-16-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,19,21,36H,2,10-18H2,1H3/b9-7+
  • InChiKey: 
    IVAMLBGGCGJJFO-VQHVLOKHSA-N

External links


44579346
CHEMBL485857
24702611

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 9.05 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 5.88
TPSA 44.81
RB 10
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 21 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 9.05
Ta Structure Name Drugbank ID
0.8182 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4314 Henatinib DB13019
0.4023 Iferanserin DB11686
0.4023 Fluphenazine DB00623
0.3977 Periciazine DB01608
0.3976 Thioridazine DB00679
0.3957 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3892 R-30490 DB09179
0.3876 Metopimazine DB13591
0.3873 Daporinad DB12731
0.3846 Vorolanib DB15247
0.3846 Flupentixol DB00875
0.3839 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide DB07180
0.3836 Alectinib DB11363
0.3834 Semaxanib DB06436