Comment: This chemical structure was obtained from WHO Proposed list 125. It is recorded as a tyrosine kinase inhibitor with potential antineoplastic activity. As of August 2021, it appears to be an undisclosed agent, with no definitive molecular target, no presence in online chemistry resources, and the term 'gemnelatinib' does not retrieve any hits from a web search.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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0
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Rotatable bonds
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4
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Topological polar surface area
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84.46
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Molecular weight
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393.16
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XLogP
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3.72
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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N#Cc1ccnc(c1)c1cn([C@@H](c2cccc(c2)c2ncccn2)C)c(=O)c(c1)C
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Isomeric SMILES
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[C@H](C)(n1cc(cc(C)c1=O)c1nccc(c1)C#N)c1cc(ccc1)c1ncccn1
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InChI
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InChI=1S/C24H19N5O/c1-16-11-21(22-12-18(14-25)7-10-26-22)15-29(24(16)30)17(2)19-5-3-6-20(13-19)23-27-8-4-9-28-23/h3-13,15,17H,1-2H3/t17-/m1/s1
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InChI Key
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XVQSNGJANOEGEE-QGZVFWFLSA-N
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