compound 20 [Bergeron et al., 2016]

Ligand id: 9171

Name: compound 20 [Bergeron et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 94.65
Molecular weight 479.23
XLogP 2.34
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Bergeron P, Koehler M. (2015)
Therapeutic inhibitors of cdk8 and uses thereof.
Patent number: WO2015049325. Assignee: F. Hoffmann-La Roche Ag, Genentech, Inc.. Priority date: 03/10/2013. Publication date: 09/04/2015.
2. Bergeron P, Koehler MF, Blackwood EM, Bowman K, Clark K, Firestein R, Kiefer JR, Maskos K, McCleland ML, Orren L et al.. (2016)
Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8.
ACS Med Chem Lett7 (6): 595-600. [PMID:27326333]
3. Dale T, Clarke PA, Esdar C, Waalboer D, Adeniji-Popoola O, Ortiz-Ruiz MJ, Mallinger A, Samant RS, Czodrowski P, Musil D et al.. (2015)
A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease.
Nat. Chem. Biol.11 (12): 973-80. [PMID:26502155]