iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1400

Identifiers

  • Canonical SMILES: 
    FC(F)(F)c1cc(ccc1Sc1ccccc1N1CCOCC1)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    2-[4-(2-morpholin-4-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
  • InChi: 
    InChI=1S/C28H32F3N3O3S/c29-28(30,31)22-17-19(20-18-21(20)27(36)32-10-4-12-34-11-3-7-26(34)35)8-9-24(22)38-25-6-2-1-5-23(25)33-13-15-37-16-14-33/h1-2,5-6,8-9,17,20-21H,3-4,7,10-16,18H2,(H,32,36)/t20-,21+/m0/s1
  • InChiKey: 
    WZWKDGGJAXYHLC-LEWJYISDSA-N

External links


168317976
19174432

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.82 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 547.21 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 3.88
TPSA 61.88
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 21 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.82
Ta Structure Name Drugbank ID
0.5000 Carphenazine DB01038
0.4969 Butaperazine DB13213
0.4808 Periciazine DB01608
0.4774 Fluphenazine DB00623
0.4740 Propiopromazine DB11540
0.4720 Acetophenazine DB01063
0.4690 Doxapram DB00561
0.4578 Emodepside DB11403
0.4564 R-30490 DB09179
0.4520 Etymemazine DB11517
0.4520 Benazepril DB00542
0.4507 Mequitazine DB01071
0.4494 Lofentanil DB09174
0.4494 Carfentanil, C-11 DB15360
0.4494 Carfentanil DB01535