iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 26

Identifiers

  • Canonical SMILES: 
    CC(C)c1ccccc1Sc1ccc(cc1C(F)(F)F)-c1ccnc(c1)N1CCCCC1
  • IUPAC name: 
    2-piperidin-1-yl-4-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridine
  • InChi: 
    InChI=1S/C26H27F3N2S/c1-18(2)21-8-4-5-9-23(21)32-24-11-10-19(16-22(24)26(27,28)29)20-12-13-30-25(17-20)31-14-6-3-7-15-31/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3
  • InChiKey: 
    IOBIQCAVWCTRDY-UHFFFAOYSA-N

External links


44392055
CHEMBL434327
23248125

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. 16b

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 6.00 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 456.18 g/mol
HBA 2
HBD 0
HBA + HBD 2
AlogP 8.27
TPSA 16.13
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 16b ITAL
P20701
Cellular assay jy-8 cell adhesion assay pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.4914 Netupitant DB09048
0.4789 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE DB07388
0.4780 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE DB08025
0.4647 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine DB02177
0.4634 Tedatioxetine DB12641
0.4598 Difenpiramide DB13371
0.4503 Fosnetupitant DB14019
0.4402 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile DB07002
0.4371 Ozenoxacin DB12924
0.4354 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE DB07809
0.4351 Fenyramidol DB13414
0.4270 XL-888 DB12981
0.4172 Azaperone DB11376
0.4152 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol DB07969
0.4127 Blonanserin DB09223