iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 717

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1coc(n1)N1CCOCC1
  • IUPAC name: 
    4-[4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]morpholine
  • InChi: 
    InChI=1S/C23H23F3N2O2S/c1-15(2)17-5-3-4-6-20(17)31-21-8-7-16(13-18(21)23(24,25)26)19-14-30-22(27-19)28-9-11-29-12-10-28/h3-8,13-15H,9-12H2,1-2H3
  • InChiKey: 
    WAVYANGFMBDWEP-UHFFFAOYSA-N

External links


44391959
CHEMBL360487
23248044

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. 21c

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.44 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 448.14 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.83
TPSA 38.50
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 21c ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 5.44
Ta Structure Name Drugbank ID
0.5341 Ditazole DB08994
0.3716 LY-294002 DB02656
0.3684 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline DB07486
0.3508 Bimiralisib DB14846
0.3476 Flupentixol DB00875
0.3473 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE DB07334
0.3469 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine DB02491
0.3425 Buparlisib DB11666
0.3421 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine DB08352
0.3333 INO-1001 DB05549
0.3305 GSK-1292263 DB12627
0.3282 Momelotinib DB11763
0.3277 Serabelisib DB14935
0.3234 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine DB01761
0.3230 Esaxerenone DB15207