CX-5279   Click here for help

GtoPdb Ligand ID: 9374

Compound class: Synthetic organic
Comment: CX-5279 is a selective, small molecule, ATP-competitive (type I) inhibitor of casein kinase 2 (CK2), described in the same article as silmitasertib and CX-5011 [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 102.86
Molecular weight 438.12
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O-]C(=O)c1ccc2c(c1)nc(c1c2cnc(n1)NC1CC1)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES [O-]C(=O)c1ccc2c(c1)nc(c1c2cnc(n1)NC1CC1)Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)/p-1
InChI Key UXZATHOFDZQOMY-UHFFFAOYSA-M
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Molecular structure representations generated using Open Babel