example 2 [WO2013026797A1]   Click here for help

GtoPdb Ligand ID: 12114

Compound class: Synthetic organic
Comment: This is one of the compounds that are claimed as PDE4B inhibitors in Boehringer Ingelheim's patent WO2013026797A1 [2]. The compounds are claimed for potential to treat inflammatory or allergic diseases of the respiratory tract, such as COPD or asthma. Boehringer Ingelheim's oral PED4B clinical lead BI 1015550 has entered clinical studies [1,3], but as no structure has been disclosed, it is not clear if BI 1015550 is one of the examples in WO2013026797A1.
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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 123.34
Molecular weight 448.14
XLogP 0.59
No. Lipinski's rules broken 0
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Canonical SMILES OCC1(CCC1)Nc1nc(nc2c1S(=O)CC2)N1CCC(CC1)c1ncc(cn1)Cl
Isomeric SMILES OCC1(CCC1)Nc1nc(nc2c1S(=O)CC2)N1CCC(CC1)c1ncc(Cl)cn1
InChI InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)
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Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 472319236
PubChem CID 71278111
Search Google for chemical match using the InChIKey UHYCLWAANUGUMN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey UHYCLWAANUGUMN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UHYCLWAANUGUMN-UHFFFAOYSA-N