iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 792

Identifiers

  • Canonical SMILES: 
    COc1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCC(O)CC1
  • IUPAC name: 
    1-[4-[4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidin-4-ol
  • InChi: 
    InChI=1S/C24H23F3N2O2S/c1-31-20-4-2-3-5-22(20)32-21-7-6-16(14-19(21)24(25,26)27)17-8-11-28-23(15-17)29-12-9-18(30)10-13-29/h2-8,11,14-15,18,30H,9-10,12-13H2,1H3
  • InChiKey: 
    NCFNEGXOEYXVOP-UHFFFAOYSA-N

External links


21906788
CHEMBL180092
10657299

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. 17g

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.89 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 460.14 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 5.33
TPSA 45.59
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 17g ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.89
Ta Structure Name Drugbank ID
0.5655 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4561 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4474 Netupitant DB09048
0.4452 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4382 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4379 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4270 Ozenoxacin DB12924
0.4126 Fosnetupitant DB14019
0.4121 Periciazine DB01608
0.4045 Dorsomorphin DB08597
0.4030 AZD-4017 DB14875
0.4021 Sonidegib DB09143
0.4011 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine DB08536
0.4009 Bitopertin DB12426
0.4000 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE DB07303