iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 109

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1coc(n1)N1CCN(CC1)C(C)=O
  • IUPAC name: 
    1-[4-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C25H26F3N3O2S/c1-16(2)19-6-4-5-7-22(19)34-23-9-8-18(14-20(23)25(26,27)28)21-15-33-24(29-21)31-12-10-30(11-13-31)17(3)32/h4-9,14-16H,10-13H2,1-3H3
  • InChiKey: 
    MVRMZEXFMDYXCV-UHFFFAOYSA-N

External links


44391942
CHEMBL361628
23248029

External search

Bibliography (1)

Publication Name
Wang GT, Wang S, Gentles R, Sowin T, Leitza S, Reilly EB, von Geldern TW. . Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding. Bioorganic & medicinal chemistry letters. 21a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.60 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 489.17 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 6.13
TPSA 49.58
RB 6
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15582439 21a ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 5.60
Ta Structure Name Drugbank ID
0.4728 Ditazole DB08994
0.3768 N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE DB07839
0.3762 Netupitant DB09048
0.3750 Flupentixol DB00875
0.3740 Suvorexant DB09034
0.3640 Bitopertin DB12426
0.3616 Fosnetupitant DB14019
0.3458 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE DB07334
0.3454 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3406 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine DB08352
0.3382 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.3333 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide DB08351
0.3320 Ledipasvir DB09027
0.3319 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3274 Esaxerenone DB15207