marbostat-100   Click here for help

GtoPdb Ligand ID: 9891

Synonyms: compound 5a [PMID: 29589441]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Marbostat-100 is a histone deacetylase (HDAC) inhibitor that is selective for HDAC6 [3]. It is a lead structure identified by structure-activity-relationship and medicinal chemistry efforts. HDAC6 isoform-specific compounds are predicted to provide anti-inflammatory activity relevant to the treatment of chronic immune and inflammatory disorders.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 94.88
Molecular weight 404.15
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)c1ccc(cc1)Cn1c2CN3CC(c2c2c1cccc2)C(=O)N(C3=O)C
Isomeric SMILES ONC(=O)c1ccc(cc1)Cn1c2CN3CC(c2c2c1cccc2)C(=O)N(C3=O)C
InChI InChI=1S/C22H20N4O4/c1-24-21(28)16-11-25(22(24)29)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-30/h2-9,16,30H,10-12H2,1H3,(H,23,27)
InChI Key ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 5a [PMID: 29589441]
Database Links Click here for help
GtoPdb PubChem SID 363894185
PubChem CID 118884610
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