compound 12 [PMID: 27448772]

Ligand id: 9453

Name: compound 12 [PMID: 27448772]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 119.22
Molecular weight 455.16
XLogP 1.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Muraoka T, Ide M, Morikami K, Irie M, Nakamura M, Miura T, Kamikawa T, Nishihara M, Kashiwagi H. (2016)
Discovery of a potent and highly selective transforming growth factor β receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD).
Bioorg. Med. Chem., 24 (18): 4206-17. [PMID:27448772]