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
SMILES / InChI / InChIKey
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+
InChI Key SURRDPSGERGIIM-VOTSOKGWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E)-4-(dimethylamino)-1-[6-({5-methyl-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)-1,2,3,4-tetrahydroisoquinolin-2-yl]but-2-en-1-one
Database Links Click here for help
GtoPdb PubChem SID 441604937
Search Google for chemical match using the InChIKey SURRDPSGERGIIM-VOTSOKGWSA-N
Search Google for chemicals with the same backbone SURRDPSGERGIIM
Search UniChem for chemical match using the InChIKey SURRDPSGERGIIM-VOTSOKGWSA-N
Search UniChem for chemicals with the same backbone SURRDPSGERGIIM