Akt inhibitor X   Click here for help

GtoPdb Ligand ID: 5922

Synonyms: 10-DEBC | NCGC00167772-01
PDB Ligand
Compound class: Synthetic organic
Comment: This is compound 10B in [4] which describes its actions as an Akt (aka protein kinase B) inhibitor.
This compound is a thioridazine derivative. Thioridazine is a well known antipsychotic that acts as an antagonist of dopamine receptor activity. The compound also inhibits the kinase activity of Pim-1 [3] and X-ray crystallography shows the compound binding to the Pim-1 pharmacophore.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 15.71
Molecular weight 344.17
XLogP 5.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCCCN1c2ccccc2Oc2c1cc(Cl)cc2)CC
Isomeric SMILES CCN(CCCCN1c2ccccc2Oc2c1cc(Cl)cc2)CC
InChI InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3
InChI Key GYBXAGDWMCJZJK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[4-(2-chloro-10H-phenoxazin-10-yl)butyl]diethylamine
Synonyms Click here for help
10-DEBC | NCGC00167772-01
Database Links Click here for help
CAS Registry No. 201788-90-1
ChEMBL Ligand CHEMBL1398474
GtoPdb PubChem SID 178102545
PubChem CID 10521421
RCSB PDB Ligand RTX
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SynPHARM 80328 (in complex with Pim-1 proto-oncogene, serine/threonine kinase)