iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 669

Identifiers

  • Canonical SMILES: 
    CCCN1CCN(CC1)c1cc(ccn1)-c1ccc(Sc2ccccc2OC)c(c1)C(F)(F)F
  • IUPAC name: 
    1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]-4-propylpiperazine
  • InChi: 
    InChI=1S/C26H28F3N3OS/c1-3-12-31-13-15-32(16-14-31)25-18-20(10-11-30-25)19-8-9-23(21(17-19)26(27,28)29)34-24-7-5-4-6-22(24)33-2/h4-11,17-18H,3,12-16H2,1-2H3
  • InChiKey: 
    FDHIKTFGAVFLBW-UHFFFAOYSA-N

External links


21906790
CHEMBL426426
10657302

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. 17m

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.05 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 487.19 g/mol
HBA 4
HBD 0
HBA + HBD 4
AlogP 6.74
TPSA 28.60
RB 8
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 17m ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.05
Ta Structure Name Drugbank ID
0.6883 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.5281 Netupitant DB09048
0.5241 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4845 Fosnetupitant DB14019
0.4789 Mepyramine DB06691
0.4700 Bitopertin DB12426
0.4451 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE DB08543
0.4438 ORM-13070 C-11 DB15324
0.4412 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine DB03916
0.4330 Blonanserin DB09223
0.4316 Vortioxetine DB09068
0.4303 ABT-384 DB12501
0.4270 TT-301 DB12899
0.4240 Azaperone DB11376
0.4176 Atevirdine DB12264