casein kinase II inhibitor III   Click here for help

GtoPdb Ligand ID: 5941

Synonyms: TBCA | tetrabromocinnamic acid
Compound class: Synthetic organic
Comment: TBCA is a selective, cell-permeable inhibitor of casein kinase 2 (CK2) and has minimal effect on a panel of 28 other kinases [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 37.3
Molecular weight 459.69
XLogP 5.1
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)C=Cc1cc(Br)c(c(c1Br)Br)Br
Isomeric SMILES OC(=O)/C=C/c1cc(Br)c(c(c1Br)Br)Br
InChI InChI=1S/C9H4Br4O2/c10-5-3-4(1-2-6(14)15)7(11)9(13)8(5)12/h1-3H,(H,14,15)/b2-1+
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Molecular structure representations generated using Open Babel