iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 736

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1cc(ccc1Sc1ccccc1N1CCCC1)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(2-pyrrolidin-1-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
  • InChi: 
    InChI=1S/C28H32F3N3O2S/c29-28(30,31)22-17-19(20-18-21(20)27(36)32-12-6-16-34-15-5-9-26(34)35)10-11-24(22)37-25-8-2-1-7-23(25)33-13-3-4-14-33/h1-2,7-8,10-11,17,20-21H,3-6,9,12-16,18H2,(H,32,36)/t20-,21+/m0/s1
  • InChiKey: 
    GVXLMTNNCFPRBM-LEWJYISDSA-N

External links


168318118
19174440

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. 19

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.49 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.22 g/mol
HBA 5
HBD 1
HBA + HBD 6
AlogP 4.51
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 19 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.49
Ta Structure Name Drugbank ID
0.5676 Butaperazine DB13213
0.5524 Periciazine DB01608
0.5461 Propiopromazine DB11540
0.5395 Carphenazine DB01038
0.5271 Mequitazine DB01071
0.5263 Etymemazine DB11517
0.5224 Triflupromazine DB00508
0.5177 Trifluoperazine DB00831
0.5172 Fluphenazine DB00623
0.5143 Acepromazine DB01614
0.5099 Acetophenazine DB01063
0.5068 Metopimazine DB13591
0.5034 Propiomazine DB00777
0.4961 Methdilazine DB00902
0.4892 Pyroquilon DB02756