kenpaullone   

GtoPdb Ligand ID: 6000

Synonyms: 9-bromopaullone
Compound class: Synthetic organic
Comment: Kenpaullone is an ATP-competitive inhibitor of several cyclin-dependent kinases (CDKs) and glycogen synthase kinase 3β (GSK-3β) [3-4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 44.89
Molecular weight 326.01
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2ccccc2c2c(C1)c1cc(Br)ccc1[nH]2
Isomeric SMILES O=C1Nc2ccccc2c2c(C1)c1cc(Br)ccc1[nH]2
InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
InChI Key QQUXFYAWXPMDOE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
Synonyms
9-bromopaullone
Database Links
CAS Registry No. 142273-20-9
ChEMBL Ligand CHEMBL296586
GtoPdb PubChem SID 178102622
PubChem CID 3820
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Tocris
Kenpaullone
Cat. No. 1398