iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1024

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCN(CC1)C(C)=O
  • IUPAC name: 
    1-[4-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperazin-1-yl]ethanone
  • InChi: 
    InChI=1S/C25H24F3N3O2S/c1-17(32)30-11-13-31(14-12-30)24-16-19(9-10-29-24)18-7-8-22(20(15-18)25(26,27)28)34-23-6-4-3-5-21(23)33-2/h3-10,15-16H,11-14H2,1-2H3
  • InChiKey: 
    ABFZFLPVUIIHIL-UHFFFAOYSA-N

External links


21906783
CHEMBL181111
10657293

External search

Bibliography (1)

Publication Name
Wang GT, Wang S, Gentles R, Sowin T, Leitza S, Reilly EB, von Geldern TW. . Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding. Bioorganic & medicinal chemistry letters. 17o

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.92 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.15 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.09
TPSA 45.67
RB 6
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
15582439 17o ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.92
Ta Structure Name Drugbank ID
0.7467 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.5393 Netupitant DB09048
0.5179 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.5025 Bitopertin DB12426
0.4948 Fosnetupitant DB14019
0.4722 Mepyramine DB06691
0.4525 Atevirdine DB12264
0.4360 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4255 Vortioxetine DB09068
0.4252 ABT-384 DB12501
0.4213 Blonanserin DB09223
0.4175 Lecozotan DB12540
0.4136 E-6005 DB12776
0.4114 Tripelennamine DB00792
0.4076 ORM-13070 C-11 DB15324