iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 879

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1c(Sc2cccc(OC3CCNCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name: 
    (E)-1-morpholin-4-yl-3-[4-(3-piperidin-4-yloxyphenyl)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)34-12-14-36-15-13-34)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)37-18-8-10-33-11-9-18/h1-7,16,18,33H,8-15H2/b7-5+
  • InChiKey: 
    LLDYORSLNIEEGL-FNORWQNLSA-N

External links


44580528
CHEMBL495906
24705809

External search

Bibliography (1)

Publication Name
Lin EY, Guckian KM, Silvian L, Chin D, Boriack-Sjodin PA, van Vlijmen H, Friedman JE, Scott DM. . Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 8b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.41 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 4.99
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
18783948 8b ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 8.41
Ta Structure Name Drugbank ID
0.7383 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.4059 Cinepazet DB13342
0.4022 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine DB06849
0.3869 Roxatidine acetate DB08806
0.3867 Flupentixol DB00875
0.3860 Cinepazide DB12123
0.3757 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE DB08753
0.3662 Idrocilamide DB13297
0.3657 Daporinad DB12731
0.3642 Piperine DB12582
0.3584 SUVN-G3031 DB14835
0.3571 Motretinide DB13368
0.3556 Rocacetrapib DB15437
0.3543 Imrecoxib DB12354
0.3539 Elafibranor DB05187