iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1032

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc([C@@H]2C[C@H]2C(=O)N2CCCC[C@@H]2C(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    1-[2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropanecarbonyl]piperidine-2-carboxylic acid
  • InChi: 
    InChI=1S/C25H27Cl2NO3S/c1-14(2)15-7-3-4-9-20(15)32-21-11-10-16(22(26)23(21)27)17-13-18(17)24(29)28-12-6-5-8-19(28)25(30)31/h3-4,7,9-11,14,17-19H,5-6,8,12-13H2,1-2H3,(H,30,31)/t17-,18+,19+/m0/s1
  • InChiKey: 
    LBFPLUWTLKUUCU-IPMKNSEASA-N

External links


168318101
19174412

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. 16ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.89 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 6.80
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 16ab ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.89
Ta Structure Name Drugbank ID
0.5482 Ramiprilat DB14208
0.5482 Trandolaprilat DB14209
0.5448 Lisinopril DB00722
0.5263 Enalaprilat DB09477
0.5137 Ramipril DB00178
0.5137 Trandolapril DB00519
0.5130 RB106 DB02669
0.5076 Ubenimex DB03424
0.5072 Ethylaminobenzylmethylcarbonyl Group DB03090
0.5000 Kelatorphan DB08040
0.5000 Tedatioxetine DB12641
0.4962 Nateglinide DB00731
0.4931 Enalapril DB00584
0.4815 NS-2359 DB05805
0.4815 Metixene DB00340