iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1422

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc([C@@H]2C[C@H]2C(=O)NCCC(O)=O)c(Cl)c1Cl
  • IUPAC name: 
    3-[[2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]cyclopropanecarbonyl]amino]propanoic acid
  • InChi: 
    InChI=1S/C22H23Cl2NO3S/c1-12(2)13-5-3-4-6-17(13)29-18-8-7-14(20(23)21(18)24)15-11-16(15)22(28)25-10-9-19(26)27/h3-8,12,15-16H,9-11H2,1-2H3,(H,25,28)(H,26,27)/t15-,16+/m0/s1
  • InChiKey: 
    UAGCAOFGPDUCEN-JKSUJKDBSA-N

External links


91497599
19174434

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. 14ab

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.10 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 451.08 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 5.75
TPSA 66.40
RB 8
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 14ab ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 8.10
Ta Structure Name Drugbank ID
0.5345 Tedatioxetine DB12641
0.5000 Metixene DB00340
0.4769 NS-2359 DB05805
0.4627 Tesofensine DB06156
0.4596 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide DB08429
0.4524 Mitiglinide DB01252
0.4514 N-(1-carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine DB02307
0.4485 GSK-424887 DB12219
0.4472 Amitifadine DB05964
0.4444 Enalaprilat DB09477
0.4444 Haloperidol DB00502
0.4403 Kelatorphan DB08040
0.4392 SR 140333 DB05790
0.4375 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide DB06919
0.4365 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid DB03471