iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 837

Identifiers

  • Canonical SMILES: 
    CN(C)CCCc1ccc(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)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid
  • InChi: 
    InChI=1S/C37H38FN5O4S/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,6-8,10,18-21,23H2,1-2H3,(H,45,46)(H,39,41,44)
  • InChiKey: 
    NACNDXYILJNIHK-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. 100

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 667.26 g/mol
HBA 9
HBD 2
HBA + HBD 11
AlogP 5.48
TPSA 107.89
RB 13
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 100 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.66
Ta Structure Name Drugbank ID
0.5177 (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
0.4629 MK-5108 DB12556
0.4449 Talarozole DB13083
0.4412 Ubrogepant DB15328
0.4407 Selonsertib DB14916
0.4390 MK-3207 DB12424
0.4385 4SC-203 DB12669
0.4261 SJ-733 DB12659
0.4256 Lumacaftor DB09280
0.4220 JTK-853 DB13095
0.4209 PF-00217830 DB12998
0.4182 XV638 DB02702
0.4137 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.4112 Selitrectinib DB14896
0.4072 AZD-5991 DB14792