compound 3 [PMID: 19097791]   Click here for help

GtoPdb Ligand ID: 8185

Compound class: Synthetic organic
Comment: Compound 3 is one of the analogues assessed in the search for PKCζ selective inhibitors [1]. Compound 3 is equipotent against PKCζ and CDK2 kinase activities [1].
PubChem CID 91623358 represents an alternative tautomer of this chemical structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 93.3
Molecular weight 454.21
XLogP 4.47
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2N1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2N1CCN(CC1)C
InChI InChI=1S/C26H26N6O2/c1-31-10-12-32(13-11-31)21-5-3-4-19-25(21)28-26(27-19)24-18-8-6-16(14-20(18)29-30-24)17-7-9-22(33)23(15-17)34-2/h3-9,14-15,33H,10-13H2,1-2H3,(H,27,28)(H,29,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 35167
ChEMBL Ligand CHEMBL514197
GtoPdb PubChem SID 249565865
PubChem CID 135928471
Search Google for chemical match using the InChIKey KKMLIJHOUUKCSW-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey KKMLIJHOUUKCSW-UHFFFAOYSA-N