iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 101

Identifiers

  • Canonical SMILES: 
    CN1[C@H]2CC[C@@H]1C[C@H](C2)Nc1cccc(c1)Sc1ccc(\C=C\C(=O)N2CCOCC2)c(C(F)(F)F)c1C(F)(F)F
  • IUPAC name: 
    (E)-3-[4-[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
  • InChi: 
    InChI=1S/C29H31F6N3O2S/c1-37-21-7-8-22(37)16-20(15-21)36-19-3-2-4-23(17-19)41-24-9-5-18(6-10-25(39)38-11-13-40-14-12-38)26(28(30,31)32)27(24)29(33,34)35/h2-6,9-10,17,20-22,36H,7-8,11-16H2,1H3/b10-6+/t20-,21-,22+
  • InChiKey: 
    FEEFNAKFIFJCIA-BFQUWBQXSA-N

External links


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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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 9.03 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 599.20 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 5.53
TPSA 44.81
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 22 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 9.03
Ta Structure Name Drugbank ID
0.7852 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4324 Henatinib DB13019
0.4204 Iferanserin DB11686
0.4167 Thioridazine DB00679
0.3979 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582
0.3977 Daporinad DB12731
0.3977 Mesoridazine DB00933
0.3966 Fluphenazine DB00623
0.3923 Periciazine DB01608
0.3864 Vorolanib DB15247
0.3856 Alectinib DB11363
0.3850 Dutasteride DB01126
0.3842 Fexaramine DB02545
0.3825 Metopimazine DB13591
0.3814 XL-888 DB12981