AZD1236   Click here for help

GtoPdb Ligand ID: 7844

Synonyms: AZD 1236 | AZD-1236
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZD1236 is a selective MMP-9 and MMP-12 inhibitor (IC50 4.5 and 6.1nM) from Astrazeneca that, since it failed biomarker endpoints for COPD is included in the AZ Open Innovation 2014 set for repurposing. Pending any published link the structure identification is tenatative but seems likely to be the structure crystalised in WO2007106022.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 126.08
Molecular weight 402.08
XLogP 1.93
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NC(=O)C(N1)(C)CS(=O)(=O)N1CCC(CC1)Oc1ccc(cn1)Cl
Isomeric SMILES O=C1NC(=O)[C@@](N1)(C)CS(=O)(=O)N1CCC(CC1)Oc1ccc(cn1)Cl
InChI InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1
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Molecular structure representations generated using Open Babel