iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 28

Identifiers

  • Canonical SMILES:
    FC(F)(F)c1c(Sc2ccccc2OCc2cccnc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
  • IUPAC name:
    (E)-1-morpholin-4-yl-3-[4-[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
  • InChi:
    InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
  • InChiKey:
    ZRIKDHLPCRURPX-CSKARUKUSA-N

External links


24875307

CHEMBL487705

24703532

BQN

External search

Bibliography (1)

Publication Name
Lin EY, Guckian KM, Silvian L, Chin D, Boriack-Sjodin PA, van Vlijmen H, Friedman JE, Scott DM. . Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Bioorganic & medicinal chemistry letters. 19a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 8.60 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 568.13 g/mol
HBA 5
HBD 0
HBA + HBD 5
AlogP 5.85
TPSA 51.66
RB 9
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle