iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 17

Identifiers

  • Canonical SMILES:
    CC(C)Oc1ccc(cc1F)-c1sc(nc1C(O)=O)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name:
    2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxylic acid
  • InChi:
    InChI=1S/C30H25FN4O4S2/c1-16(2)39-23-12-11-18(14-20(23)31)26-25(28(36)37)33-27(41-26)19-10-9-17-6-5-13-35(22(17)15-19)30(38)34-29-32-21-7-3-4-8-24(21)40-29/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,36,37)(H,32,34,38)
  • InChiKey:
    RSSPYPZTSOSDNQ-UHFFFAOYSA-N

External links


46840523

External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None. 80

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 588.13 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 7.42
TPSA 104.65
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle