iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 950

Identifiers

  • Canonical SMILES: 
    OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name: 
    2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-5-[3-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C35H28N8O4S2/c44-33(45)30-29(8-4-16-47-25-13-11-24(12-14-25)43-31-23(19-38-43)18-36-20-37-31)48-32(40-30)22-10-9-21-5-3-15-42(27(21)17-22)35(46)41-34-39-26-6-1-2-7-28(26)49-34/h1-2,6-7,9-14,17-20H,3-5,8,15-16H2,(H,44,45)(H,39,41,46)
  • InChiKey: 
    KSDFWQKMVJWLGC-UHFFFAOYSA-N

External links


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External search

Bibliography (1)

Publication Name
Jonathon Bayldon Baell, Chinh Thien Bui, Peter Colman, Danette A. Dudley, Wayne J. Fairbrother, John A. Flygare, Guillaume Laurent Lassene, Chudi Ndubaku, George Nikolakopoulos, Carl Steven Rye, Brad Edmund Sleebs, Brian John Smith, Keith Geoffrey Watson, Steven W. Elmore, Andrew M. Petros, Andrew J. Souers, Genentech, Inc., The Walter And Eliza Hall Institute Of Medical Research, Abbott Laboratories. . Compounds and methods of use None. 94

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 11.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 688.17 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 5.37
TPSA 148.25
RB 9
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010080478 94 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 11.52
WO2010080478 94 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 11.52
Ta Structure Name Drugbank ID
0.4685 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
0.4581 4SC-203 DB12669
0.4268 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE DB08192
0.4196 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea DB07360
0.4138 SRT-2104 DB12186
0.4098 Tozadenant DB12203
0.4071 Quizartinib DB12874
0.4062 SAR-125844 DB15382
0.4000 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.3995 GSK-356278 DB12542
0.3983 Emicerfont DB12910
0.3976 SNS-314 DB06134
0.3975 GE-2270A DB02975
0.3972 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
0.3971 (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