iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 926

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc([C@@H]2C[C@H]2C(=O)N2CCC(CC2)C(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    1-[2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropanecarbonyl]piperidine-4-carboxylic acid
  • InChi: 
    InChI=1S/C25H27Cl2NO3S/c1-14(2)16-5-3-4-6-20(16)32-21-8-7-17(22(26)23(21)27)18-13-19(18)24(29)28-11-9-15(10-12-28)25(30)31/h3-8,14-15,18-19H,9-13H2,1-2H3,(H,30,31)/t18-,19+/m0/s1
  • InChiKey: 
    MEMSOGHDJLMQDL-RBUKOAKNSA-N

External links


91045101
19174414

External search

Bibliography (1)

Publication Name
Link JT, Sorensen B, Liu G, Pei Z, Reilly EB, Leitza S, Okasinski G. . Discovery and SAR of diarylsulfide cyclopropylamide LFA-1/ICAM-1 interaction antagonists. Bioorganic & medicinal chemistry letters. 18ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.05 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 491.11 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 6.33
TPSA 57.61
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
11327603 18ab ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 8.05
Ta Structure Name Drugbank ID
0.5391 Tedatioxetine DB12641
0.5167 Mitiglinide DB01252
0.5000 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid DB03471
0.4922 Metixene DB00340
0.4741 WRR-99 DB03573
0.4741 WRR-112 DB03691
0.4692 NS-2359 DB05805
0.4656 Kelatorphan DB08040
0.4643 AMG-232 DB15299
0.4628 Amitifadine DB05964
0.4627 GSK-424887 DB12219
0.4625 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide DB08429
0.4586 Enalaprilat DB09477
0.4552 Tesofensine DB06156
0.4520 SR 140333 DB05790