iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 73

Identifiers

  • Canonical SMILES: 
    CCOC(=O)[C@H]1CCCN(C1)c1ccccc1Sc1ccc(cc1C(F)(F)F)[C@@H]1C[C@H]1C(=O)NCCCN1CCCC1=O
  • IUPAC name: 
    ethyl 1-[2-[4-[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopropyl]-2-(trifluoromethyl)phenyl]sulfanylphenyl]piperidine-3-carboxylate
  • InChi: 
    InChI=1S/C32H38F3N3O4S/c1-2-42-31(41)22-8-5-16-38(20-22)26-9-3-4-10-28(26)43-27-13-12-21(18-25(27)32(33,34)35)23-19-24(23)30(40)36-14-7-17-37-15-6-11-29(37)39/h3-4,9-10,12-13,18,22-24H,2,5-8,11,14-17,19-20H2,1H3,(H,36,40)/t22-,23-,24+/m0/s1
  • InChiKey: 
    IOORAGVPEMUXSU-KMDXXIMOSA-N

External links


168318286
23242419

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. 25

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 7.00 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 617.25 g/mol
HBA 7
HBD 1
HBA + HBD 8
AlogP 4.83
TPSA 78.95
RB 13
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 25 ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 7.00
Ta Structure Name Drugbank ID
0.5449 Periciazine DB01608
0.5030 Butaperazine DB13213
0.4812 Propiopromazine DB11540
0.4795 Carphenazine DB01038
0.4706 Daglutril DB05796
0.4694 Mequitazine DB01071
0.4649 Avacopan DB15011
0.4605 Etymemazine DB11517
0.4578 Metopimazine DB13591
0.4575 Triflupromazine DB00508
0.4573 Fluphenazine DB00623
0.4562 Trifluoperazine DB00831
0.4529 Acetophenazine DB01063
0.4528 Acepromazine DB01614
0.4511 Benazepril DB00542