AZ13483342   Click here for help

GtoPdb Ligand ID: 7735

Synonyms: AZ 13483342 | AZ-13483342
Compound class: Synthetic organic
Comment: From patent searching this compound would appear to be Example 2 from patent WO 2004004726 A1, which maps chemically to PubChem CID 9927967. This is the structure we show here.
AZ13483342 is included in AstaZeneca's Open Innovation Pharmacology Toolbox. It was developed as an antagonist of the melanin concentrating hormone receptor 1 (MCH1) as a potential diabetes therapeutic [1]. AZ13483342 is compound 7 in [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 74.42
Molecular weight 341.16
XLogP 3.92
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)c(C)cc(n2)NCCCNCc1cscc1
Isomeric SMILES COc1ccc2c(c1)c(C)cc(n2)NCCCNCc1cscc1
InChI InChI=1S/C19H23N3OS/c1-14-10-19(22-18-5-4-16(23-2)11-17(14)18)21-8-3-7-20-12-15-6-9-24-13-15/h4-6,9-11,13,20H,3,7-8,12H2,1-2H3,(H,21,22)
1. AstraZeneca. 
Accessed on 16/09/2014. Modified on 16/09/2014.,
2. Giordanetto F, Karlsson O, Lindberg J, Larsson LO, Linusson A, Evertsson E, Morgan DG, Inghardt T. (2007)
Discovery of cyclopentane- and cyclohexane-trans-1,3-diamines as potent melanin-concentrating hormone receptor 1 antagonists.
Bioorg Med Chem Lett, 17 (15): 4232-41. [PMID:17532215]