iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1538

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(sc1CCCOc1ccc(cc1)N1CCNCC1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
  • IUPAC name: 
    2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-piperazin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C34H34N6O4S2/c41-31(38-33-36-27-7-1-2-8-28(27)45-33)25-6-3-5-22-14-17-40(21-26(22)25)34-37-30(32(42)43)29(46-34)9-4-20-44-24-12-10-23(11-13-24)39-18-15-35-16-19-39/h1-3,5-8,10-13,35H,4,9,14-21H2,(H,42,43)(H,36,38,41)
  • InChiKey: 
    STIJJATXGFUICD-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. 64

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.05 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 654.21 g/mol
HBA 10
HBD 3
HBA + HBD 13
AlogP 4.68
TPSA 119.92
RB 10
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 64 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 7.05
Ta Structure Name Drugbank ID
0.5442 (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
0.4822 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
0.4382 Acotiamide DB12482
0.4339 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.4196 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4149 JTK-853 DB13095
0.4095 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea DB07362
0.4076 4SC-203 DB12669
0.4064 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB08118
0.4000 XV638 DB02702
0.3978 Talarozole DB13083
0.3968 Alpelisib DB12015
0.3964 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3958 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.3939 Troriluzole DB15079