iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 106

Identifiers

  • Canonical SMILES: 
    CN(C)CC#Cc1ccc(OCCCc2ccc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
  • IUPAC name: 
    6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid
  • InChi: 
    InChI=1S/C37H34FN5O4S/c1-42(2)19-6-8-24-14-16-31(29(38)22-24)47-21-7-10-26-15-17-33(40-34(26)36(45)46)43-20-18-25-9-5-11-27(28(25)23-43)35(44)41-37-39-30-12-3-4-13-32(30)48-37/h3-5,9,11-17,22H,7,10,18-21,23H2,1-2H3,(H,45,46)(H,39,41,44)
  • InChiKey: 
    CRQSCPOYMXTLQY-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Peter Czabotar, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Lisa A. Hasvold, Andrew M. Petros, Andrew J. Souers, Zhi-Fu Tao, Le Wang, Xilu Wang, Kurt Deshayes, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Heterocyclic compounds and methods of use None. 97

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.57 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 663.23 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.12
TPSA 107.89
RB 12
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010080503 97 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.57
Ta Structure Name Drugbank ID
0.5121 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE DB07406
0.4486 MK-5108 DB12556
0.4351 4SC-203 DB12669
0.4286 Ubrogepant DB15328
0.4276 Selonsertib DB14916
0.4234 JTK-853 DB13095
0.4209 MK-3207 DB12424
0.4189 Talarozole DB13083
0.4099 Ziritaxestat DB15403
0.4050 Faldaprevir DB11808
0.4049 XV638 DB02702
0.4034 SJ-733 DB12659
0.4033 Lumacaftor DB09280
0.4007 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.3982 VM4-037 DB15319