iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1052

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCCN(CC1)C(C)=O
  • IUPAC name: 
    1-[4-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]-1,4-diazepan-1-yl]ethanone
  • InChi: 
    InChI=1S/C26H26F3N3O2S/c1-18(33)31-12-5-13-32(15-14-31)25-17-20(10-11-30-25)19-8-9-23(21(16-19)26(27,28)29)35-24-7-4-3-6-22(24)34-2/h3-4,6-11,16-17H,5,12-15H2,1-2H3
  • InChiKey: 
    FIOKSZYEWJPCQK-UHFFFAOYSA-N

External links


21906759
CHEMBL182952
10657263

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. 17p

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.77 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 501.17 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.15
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 17p ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.77
Ta Structure Name Drugbank ID
0.6871 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.5266 Netupitant DB09048
0.4926 Fosnetupitant DB14019
0.4807 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4785 Bitopertin DB12426
0.4489 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4478 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4462 SB-705498 DB11883
0.4423 ALK-4290 DB15269
0.4331 Mepyramine DB06691
0.4293 Atevirdine DB12264
0.4257 Lecozotan DB12540
0.4192 Trifluoperazine DB00831
0.4181 ABT-384 DB12501
0.4128 Fluphenazine DB00623