iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1000

Identifiers

  • Canonical SMILES: 
    OC(=O)C1CCN(CC1)c1ccccc1Sc1ccc(cc1C(F)(F)F)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    1-[2-[4-[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]-2-(trifluoromethyl)phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
  • InChi: 
    InChI=1S/C30H34F3N3O4S/c31-30(32,33)23-17-20(21-18-22(21)28(38)34-12-4-14-36-13-3-7-27(36)37)8-9-25(23)41-26-6-2-1-5-24(26)35-15-10-19(11-16-35)29(39)40/h1-2,5-6,8-9,17,19,21-22H,3-4,7,10-16,18H2,(H,34,38)(H,39,40)/t21-,22+/m0/s1
  • InChiKey: 
    BDMKWKGKWYADLX-FCHUYYIVSA-N

External links


168318116
23241104

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. 24

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.21 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 589.22 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.56
TPSA 89.95
RB 11
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 24 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.21
Ta Structure Name Drugbank ID
0.5548 Periciazine DB01608
0.5490 Butaperazine DB13213
0.5274 Propiopromazine DB11540
0.5223 Carphenazine DB01038
0.5188 Mequitazine DB01071
0.5072 Etymemazine DB11517
0.5036 Triflupromazine DB00508
0.5000 Metopimazine DB13591
0.5000 Fluphenazine DB00623
0.5000 Trifluoperazine DB00831
0.4966 Acepromazine DB01614
0.4936 Acetophenazine DB01063
0.4868 Propiomazine DB00777
0.4792 Thioridazine DB00679
0.4776 Methdilazine DB00902