iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 598

Identifiers

  • Canonical SMILES: 
    CC(C)n1cnc2c(ncnc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
  • IUPAC name: 
    2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C38H34N8O4S2/c1-22(2)46-21-41-33-31(39-20-40-34(33)46)24-12-14-25(15-13-24)50-18-6-11-30-32(36(48)49)43-38(52-30)45-17-16-23-7-5-8-26(27(23)19-45)35(47)44-37-42-28-9-3-4-10-29(28)51-37/h3-5,7-10,12-15,20-22H,6,11,16-19H2,1-2H3,(H,48,49)(H,42,44,47)
  • InChiKey: 
    XZWXJMPHOPTSOA-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. 52

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.89 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 730.21 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 7.51
TPSA 148.25
RB 11
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 52 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.89
Ta Structure Name Drugbank ID
0.4921 (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
0.4842 PF-5190457 DB14870
0.4613 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide DB02295
0.4207 Alpelisib DB12015
0.4178 Faldaprevir DB11808
0.4162 JTK-853 DB13095
0.4128 Lintitript DB04867
0.4052 Lusutrombopag DB13125
0.4038 Ziritaxestat DB15403
0.4037 Vedroprevir DB12037
0.3988 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.3987 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.3981 XV638 DB02702
0.3969 Ciluprevir DB05868
0.3958 Histrelin DB06788