iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 239

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCN(CC1)C=O
  • IUPAC name: 
    4-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperazine-1-carbaldehyde
  • InChi: 
    InChI=1S/C24H22F3N3O2S/c1-32-20-4-2-3-5-22(20)33-21-7-6-17(14-19(21)24(25,26)27)18-8-9-28-23(15-18)30-12-10-29(16-31)11-13-30/h2-9,14-16H,10-13H2,1H3
  • InChiKey: 
    SUZAUKCYSQZDMS-UHFFFAOYSA-N

External links


21906755
CHEMBL360677
10657259

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. 17n

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.73 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 473.14 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.04
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 17n ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.73
Ta Structure Name Drugbank ID
0.7400 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.5337 Netupitant DB09048
0.5210 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4975 Bitopertin DB12426
0.4897 Fosnetupitant DB14019
0.4755 Mepyramine DB06691
0.4469 Atevirdine DB12264
0.4386 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4286 Vortioxetine DB09068
0.4235 Blonanserin DB09223
0.4192 ABT-384 DB12501
0.4143 Tripelennamine DB00792
0.4124 Lecozotan DB12540
0.4098 ORM-13070 C-11 DB15324
0.4096 TT-301 DB12899