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