JNJ-7706621   Click here for help

GtoPdb Ligand ID: 5932

Synonyms: aurora kinase/Cdk inhibitor | JNJ7706621
PDB Ligand
Compound class: Synthetic organic
Comment: JNJ-7706621 was originally identified as a pan-CDK and Aurora A/B kinase inhibitor [5]. JNJ-7706621 binding to the pseudo (JH2) kinase domain of Janus kinase 2 has been reported more recently [6]. This mechanism of JAK inhibition is viewed as offering a potentially novel pharmacological modality as an alternative to targeting the active kinase (JH1) domain and its ATP binding pocket.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 154.37
Molecular weight 394.07
XLogP 1.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1C(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
Isomeric SMILES Fc1cccc(c1C(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChI Key KDKUVYLMPJIGKA-UHFFFAOYSA-N
No information available.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Evidence shows that displacing ATP from the JAK2 JH2 pseudokinase domain alters the hyperactivation state of the oncogenic JAK2V617F protein (the mutation is within the JH2 domain) while sparing the wild type JAK2 protein [3].