compound 7k [PMID: 23521020]   Click here for help

GtoPdb Ligand ID: 8164

Compound class: Synthetic organic
Comment: Compound 7k is a small molecule identified in a medicinal chemistry study to identify orally available inhibitors of [1] discoidin domain receptor 1 (DDR1) kinase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 59.29
Molecular weight 386.09
XLogP 5.17
No. Lipinski's rules broken 1
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Canonical SMILES Clc1cccc(c1)NC(=O)c1ccc(c(c1)C#Cc1cnc2n(c1)ncc2)C
Isomeric SMILES Clc1cccc(c1)NC(=O)c1ccc(c(c1)C#Cc1cnc2n(c1)ncc2)C
InChI InChI=1S/C22H15ClN4O/c1-15-5-7-18(22(28)26-20-4-2-3-19(23)12-20)11-17(15)8-6-16-13-24-21-9-10-25-27(21)14-16/h2-5,7,9-14H,1H3,(H,26,28)
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Molecular structure representations generated using Open Babel