iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 17

Identifiers

  • Canonical SMILES: 
    CC(C)Oc1ccc(cc1F)-c1sc(nc1C(O)=O)-c1ccc2CCCN(C(=O)Nc3nc4ccccc4s3)c2c1
  • IUPAC name: 
    2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxylic acid
  • InChi: 
    InChI=1S/C30H25FN4O4S2/c1-16(2)39-23-12-11-18(14-20(23)31)26-25(28(36)37)33-27(41-26)19-10-9-17-6-5-13-35(22(17)15-19)30(38)34-29-32-21-7-3-4-8-24(21)40-29/h3-4,7-12,14-16H,5-6,13H2,1-2H3,(H,36,37)(H,32,34,38)
  • InChiKey: 
    RSSPYPZTSOSDNQ-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. 80

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.15 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 588.13 g/mol
HBA 8
HBD 2
HBA + HBD 10
AlogP 7.42
TPSA 104.65
RB 6
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 80 BCL2
P10415
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 6.78
WO2010080478 80 B2CL2
Q92843
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 9.15
Ta Structure Name Drugbank ID
0.4613 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID DB08657
0.4490 4SC-203 DB12669
0.4480 Alpelisib DB12015
0.4480 SRT-2104 DB12186
0.4396 Tozadenant DB12203
0.4373 SAR-125844 DB15382
0.4282 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA DB07622
0.4164 Quizartinib DB12874
0.4105 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
0.4050 SB-649868 DB14822
0.3911 Ziritaxestat DB15403
0.3910 Neladenoson bialanate DB13138
0.3907 Edoxaban DB09075
0.3893 BMS-986141 DB14942
0.3881 Febuxostat DB04854