compound 14k [PMID: 21982499]   Click here for help

GtoPdb Ligand ID: 8214

Compound class: Synthetic organic
Comment: Compound 14k was identified as a potent dual inhibitor of Pim1 and Pim2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 79.38
Molecular weight 372.09
XLogP 5.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccccc1Nc1nc2c(cccc2c2c1ccnc2)c1[nH]cnn1
Isomeric SMILES Clc1ccccc1Nc1nc2c(cccc2c2c1ccnc2)c1[nH]cnn1
InChI InChI=1S/C20H13ClN6/c21-16-6-1-2-7-17(16)25-20-13-8-9-22-10-15(13)12-4-3-5-14(18(12)26-20)19-23-11-24-27-19/h1-11H,(H,25,26)(H,23,24,27)
InChI Key WNOHFJIMKSDPHP-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel