iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 499

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(sc1CCCOc1ccc(cc1)-c1ncccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
  • IUPAC name: 
    2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrimidin-2-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C34H28N6O4S2/c41-31(39-33-37-26-8-1-2-9-27(26)45-33)24-7-3-6-21-15-18-40(20-25(21)24)34-38-29(32(42)43)28(46-34)10-4-19-44-23-13-11-22(12-14-23)30-35-16-5-17-36-30/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,42,43)(H,37,39,41)
  • InChiKey: 
    IFTBVCZEUVKFPU-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. 81

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 648.16 g/mol
HBA 10
HBD 2
HBA + HBD 12
AlogP 7.83
TPSA 130.43
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 81 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.96
Ta Structure Name Drugbank ID
0.5263 (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
0.4757 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
0.4369 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.4311 Acotiamide DB12482
0.4276 PF-5190457 DB14870
0.4229 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4217 JTK-853 DB13095
0.4028 XV638 DB02702
0.4000 Lintitript DB04867
0.3994 Faldaprevir DB11808
0.3987 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
0.3986 INHIBITOR Q8467 OF DUPONT MERCK DB04609
0.3969 Lusutrombopag DB13125
0.3938 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile DB08022
0.3924 4SC-203 DB12669