iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1012

Identifiers

  • Canonical SMILES: 
    OC(=O)[C@H]1CCCN(C1)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-3-carboxylic acid
  • InChi: 
    InChI=1S/C30H34F3N3O4S/c31-30(32,33)23-16-19(21-17-22(21)28(38)34-12-5-15-35-13-4-9-27(35)37)10-11-25(23)41-26-8-2-1-7-24(26)36-14-3-6-20(18-36)29(39)40/h1-2,7-8,10-11,16,20-22H,3-6,9,12-15,17-18H2,(H,34,38)(H,39,40)/t20-,21-,22+/m0/s1
  • InChiKey: 
    RDDGVDXVIDYSSC-FDFHNCONSA-N

External links


168318114
19174415

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. 26

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.30 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 3.96
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 26 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.30
Ta Structure Name Drugbank ID
0.5743 Periciazine DB01608
0.5283 Butaperazine DB13213
0.5066 Propiopromazine DB11540
0.5031 Carphenazine DB01038
0.4964 Mequitazine DB01071
0.4861 Etymemazine DB11517
0.4859 Avacopan DB15011
0.4828 Triflupromazine DB00508
0.4810 Metopimazine DB13591
0.4808 Fluphenazine DB00623
0.4803 Trifluoperazine DB00831
0.4768 Acepromazine DB01614
0.4753 Acetophenazine DB01063
0.4684 Propiomazine DB00777
0.4678 Ezetimibe DB00973