compound 13ac [PMID: 33256400]   Click here for help

GtoPdb Ligand ID: 11565

Compound class: Synthetic organic
Comment: Compound 13ac is reported as a Janus kinase 2 (JAK2) inhibitor, with potent in vivo antitumour efficacy in a xenograft model [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 79.18
Molecular weight 459.27
XLogP 2.82
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN(C/C=C/C(=O)N1CCc2c(C1)ccc(c2)Nc1ncc(c(n1)c1cnn(c1)C(C)C)C)C
Isomeric SMILES CN(C/C=C/C(=O)N1CCc2c(C1)ccc(c2)Nc1ncc(c(n1)c1cnn(c1)C(C)C)C)C
InChI InChI=1S/C26H33N7O/c1-18(2)33-17-22(15-28-33)25-19(3)14-27-26(30-25)29-23-9-8-21-16-32(12-10-20(21)13-23)24(34)7-6-11-31(4)5/h6-9,13-15,17-18H,10-12,16H2,1-5H3,(H,27,29,30)/b7-6+
1. Yang T, Hu M, Chen Y, Xiang M, Tang M, Qi W, Shi M, He J, Yuan X, Zhang C et al.. (2020)
N-(Pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-6-amine Derivatives as Selective Janus Kinase 2 Inhibitors for the Treatment of Myeloproliferative Neoplasms.
J Med Chem, 63 (23): 14921-14936. [PMID:33256400]