iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 504

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1coc(n1)N1CCCCC1
  • IUPAC name: 
    2-piperidin-1-yl-4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-oxazole
  • InChi: 
    InChI=1S/C24H25F3N2OS/c1-16(2)18-8-4-5-9-21(18)31-22-11-10-17(14-19(22)24(25,26)27)20-15-30-23(28-20)29-12-6-3-7-13-29/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3
  • InChiKey: 
    BCKMDCAQOKRTLA-UHFFFAOYSA-N

External links


16117417
CHEMBL426608
10657269

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. 21b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 4.82 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.16 g/mol
HBA 3
HBD 0
HBA + HBD 3
AlogP 7.90
TPSA 29.27
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 21b ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 4.82
Ta Structure Name Drugbank ID
0.4804 Ditazole DB08994
0.3931 Tedatioxetine DB12641
0.3795 GSK-1292263 DB12627
0.3585 Metixene DB00340
0.3498 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine DB08352
0.3480 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3478 N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE DB07839
0.3476 Pemafibrate DB15212
0.3432 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE DB07334
0.3432 Pipequaline DB13991
0.3424 Flupentixol DB00875
0.3393 Pimethixene DB13292
0.3388 Toreforant DB12522
0.3375 Suvorexant DB09034
0.3370 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE DB07856