compound 2 [PMID: 15546730]   Click here for help

GtoPdb Ligand ID: 8136

Compound class: Synthetic organic
Comment: Compound 2 is representative analog developed in a medicinal chemistry study to optimise inhibition of LCK proto-oncogene, Src family tyrosine kinase (Lck) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 108.04
Molecular weight 373.08
XLogP 2.31
No. Lipinski's rules broken 0
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Canonical SMILES Cc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C
Isomeric SMILES Cc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C
InChI InChI=1S/C17H16ClN5OS/c1-9-5-4-6-12(18)15(9)23-16(24)13-8-19-17(25-13)22-14-7-10(2)20-11(3)21-14/h4-8H,1-3H3,(H,23,24)(H,19,20,21,22)
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Molecular structure representations generated using Open Babel