compound 51 [Mallinger et al., 2016]

Ligand id: 9170

Name: compound 51 [Mallinger et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 99.16
Molecular weight 414.18
XLogP 2.43
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Firestein R, Bass AJ, Kim SY, Dunn IF, Silver SJ, Guney I, Freed E, Ligon AH, Vena N, Ogino S et al.. (2008)
CDK8 is a colorectal cancer oncogene that regulates beta-catenin activity.
Nature, 455 (7212): 547-51. [PMID:18794900]
2. Kapoor A, Goldberg MS, Cumberland LK, Ratnakumar K, Segura MF, Emanuel PO, Menendez S, Vardabasso C, Leroy G, Vidal CI et al.. (2010)
The histone variant macroH2A suppresses melanoma progression through regulation of CDK8.
Nature, 468 (7327): 1105-9. [PMID:21179167]
3. Mallinger A, Schiemann K, Rink C, Sejberg J, Honey MA, Czodrowski P, Stubbs M, Poeschke O, Busch M, Schneider R et al.. (2016)
2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
ACS Med Chem Lett, 7 (6): 573-8. [PMID:27326329]
4. Schiemann K, Blagg J, Mallinger A, Rink C, Sejberg J, Honey M. (2016)
Novel naphthryidines and isoquinolines and their use as cdk8/19 inhibitors.
Patent number: WO2016009076. Assignee: Merck Patent Gmbh, Cancer Research Technology Limited. Priority date: 17/07/2014. Publication date: 21/01/2016.