iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 136

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc([C@@H]2C[C@H]2C(=O)NCCCC(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    4-[[2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropanecarbonyl]amino]butanoic acid
  • InChi: 
    InChI=1S/C23H25Cl2NO3S/c1-13(2)14-6-3-4-7-18(14)30-19-10-9-15(21(24)22(19)25)16-12-17(16)23(29)26-11-5-8-20(27)28/h3-4,6-7,9-10,13,16-17H,5,8,11-12H2,1-2H3,(H,26,29)(H,27,28)/t16-,17+/m0/s1
  • InChiKey: 
    OHELAVHWEMILBF-DLBZAZTESA-N

External links


91253032
19174436

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. 15ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.15 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 465.09 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 6.04
TPSA 66.40
RB 9
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 15ab ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 8.15
Ta Structure Name Drugbank ID
0.5304 Tedatioxetine DB12641
0.5210 Mitiglinide DB01252
0.5042 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid DB03471
0.4844 Metixene DB00340
0.4776 WRR-99 DB03573
0.4776 WRR-112 DB03691
0.4692 Kelatorphan DB08040
0.4654 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide DB08429
0.4621 Enalaprilat DB09477
0.4615 NS-2359 DB05805
0.4583 AMG-232 DB15299
0.4552 GSK-424887 DB12219
0.4546 Amitifadine DB05964
0.4485 Lisinopril DB00722
0.4478 Tesofensine DB06156