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 [7]. 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
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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)
Bioactivity Comments
Note that some bioactivity data for this compound may be associated with the acetonitrile compound (PubChem CID 16760303).
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Janus kinase 2 Hs Inhibitor Binding 6.3 pKd - 6-7
pKd 6.3 (Kd 4.6x10-7 M) [7]
Description: Binding affinity for JAK2 JH2 pseudokinase domain
pKd 6.3 (Kd 4.56x10-7 M) [6]
Description: Affinity for JAK2 JH2 by competitive fluorescence polarization (FP) assay
cyclin dependent kinase 2 Hs Inhibitor Inhibition 8.7 pIC50 - 5
pIC50 8.7 (IC50 2x10-9 M) [5]
Description: CDK2 in association with cyclin A
cyclin dependent kinase 1 Hs Inhibitor Inhibition 8.2 pIC50 - 5
pIC50 8.2 (IC50 6.4x10-9 M) [5]
Description: CDK1 in association with cyclin B
aurora kinase B Hs Inhibitor Inhibition 7.9 pIC50 - 4
pIC50 7.9 (IC50 1.3x10-8 M) [4]
aurora kinase A Hs Inhibitor Inhibition 7.7 pIC50 - 4
pIC50 7.7 (IC50 1.8x10-8 M) [4]
Janus kinase 2 Hs Inhibitor Inhibition 7.0 pIC50 - 7
pIC50 7.0 (IC50 1.06x10-7 M) [7]
Description: Binding to the JH2 pseudo kinase domain of JAK2 was determined using isothermal titration calorimetry (ITC).