iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 686

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc([C@@H]2C[C@H]2C(=O)NCC(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    2-[[2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropanecarbonyl]amino]acetic acid
  • InChi: 
    InChI=1S/C21H21Cl2NO3S/c1-11(2)12-5-3-4-6-16(12)28-17-8-7-13(19(22)20(17)23)14-9-15(14)21(27)24-10-18(25)26/h3-8,11,14-15H,9-10H2,1-2H3,(H,24,27)(H,25,26)/t14-,15+/m0/s1
  • InChiKey: 
    BODOXPRBLCFXNR-LSDHHAIUSA-N

External links


168318131
19174417

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. 13ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.92 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 437.06 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.51
TPSA 66.40
RB 7
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 13ab ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.92
Ta Structure Name Drugbank ID
0.5259 Tedatioxetine DB12641
0.5238 Kelatorphan DB08040
0.5156 Enalaprilat DB09477
0.5000 Lisinopril DB00722
0.4961 Ubenimex DB03424
0.4925 Ramiprilat DB14208
0.4925 Trandolaprilat DB14209
0.4836 Thiorphan DB08626
0.4834 RB106 DB02669
0.4820 Enalapril DB00584
0.4766 Alvimopan DB06274
0.4741 WRR-99 DB03573
0.4741 WRR-112 DB03691
0.4692 Metixene DB00340
0.4632 Ethylaminobenzylmethylcarbonyl Group DB03090