compound 19a [PMID: 24359159]

Ligand id: 6977

Name: compound 19a [PMID: 24359159]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 109.23
Molecular weight 353.15
XLogP 1.08
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)- 7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Comments
Compound 19a is a potent, orally bioavailable Jak2 inhibitor [1], although data from this article suggest that 19a is equipotent (IC50 <3nM) at JAK1 and JAK2, but with significantly lower affinity for JAK3 (IC50 220nM).
Database Links
ChEMBL Ligand CHEMBL3116050
GtoPdb PubChem SID 178103556
PubChem CID 45275255
Search Google for chemical match using the InChIKey QHXBWJSQXSYAGG-VIFPVBQESA-N
Search Google for chemicals with the same backbone QHXBWJSQXSYAGG
Search UniChem for chemical match using the InChIKey QHXBWJSQXSYAGG-VIFPVBQESA-N
Search UniChem for chemicals with the same backbone QHXBWJSQXSYAGG