iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1201

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(NC3CCOCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi: 
    InChI=1S/C26H26F6N2O3S/c27-25(28,29)23-17(5-7-22(35)34-10-14-37-15-11-34)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)33-18-8-12-36-13-9-18/h1-7,16,18,33H,8-15H2/b7-5+
  • InChiKey: 
    DMTPQLIVNVZBPV-FNORWQNLSA-N

External links


44579257
CHEMBL489362
24703413

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. 14

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.27 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 560.16 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.94
TPSA 50.80
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 14 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.27
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
0.3991 Tazemetostat DB12887
0.3897 Orantinib DB12072
0.3886 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE DB08577
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
0.3840 Henatinib DB13019
0.3791 Flupentixol DB00875
0.3718 SU-11652 DB08009
0.3662 Idrocilamide DB13297
0.3617 Sunitinib DB01268
0.3603 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE DB08039
0.3575 Iferanserin DB11686
0.3575 Fluphenazine DB00623
0.3542 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide DB08582