iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1205

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1cc(ccc1Sc1ccccc1N1CCCCC1)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(2-piperidin-1-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
  • InChi: 
    InChI=1S/C29H34F3N3O2S/c30-29(31,32)23-18-20(21-19-22(21)28(37)33-13-7-17-35-16-6-10-27(35)36)11-12-25(23)38-26-9-3-2-8-24(26)34-14-4-1-5-15-34/h2-3,8-9,11-12,18,21-22H,1,4-7,10,13-17,19H2,(H,33,37)/t21-,22+/m0/s1
  • InChiKey: 
    TUIWCAJBTHNBBI-FCHUYYIVSA-N

External links


168317870
19174439

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. 20

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.40 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 545.23 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.95
TPSA 52.65
RB 10
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 20 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.40
Ta Structure Name Drugbank ID
0.5638 Butaperazine DB13213
0.5594 Periciazine DB01608
0.5422 Propiopromazine DB11540
0.5360 Carphenazine DB01038
0.5349 Mequitazine DB01071
0.5224 Etymemazine DB11517
0.5185 Triflupromazine DB00508
0.5141 Trifluoperazine DB00831
0.5137 Fluphenazine DB00623
0.5135 Metopimazine DB13591
0.5106 Acepromazine DB01614
0.5066 Acetophenazine DB01063
0.5000 Propiomazine DB00777
0.4929 Thioridazine DB00679
0.4923 Methdilazine DB00902