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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
Synonyms Click here for help
aurora kinase/Cdk inhibitor | JNJ7706621
Database Links Click here for help
CAS Registry No. 443797-96-4
ChEMBL Ligand CHEMBL191003
GtoPdb PubChem SID 178102555
PubChem CID 5330790
RCSB PDB Ligand SKE
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SynPHARM 85589 (in complex with aurora kinase A)
85312 (in complex with Janus kinase 2)