compound 35m [PMID: 36073117]   Click here for help

GtoPdb Ligand ID: 12179

Compound class: Synthetic organic
Comment: This compound is a novel, selective inhibitor of histone deacetylase 6 (HDAC6) with anti-inflammatory potential [1]. Orally administered 35m inhibited NLRP3 inflammasome activation and IL-1β release in vivo.
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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 6
Topological polar surface area 57.26
Molecular weight 370.18
XLogP 4.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCNNC(=O)c1ccc(cc1)CN1c2ccccc2C=Cc2c1cncc2
Isomeric SMILES O=C(NNCC)c1ccc(cc1)CN1c2ccccc2C=Cc2c1cncc2
InChI InChI=1S/C23H22N4O/c1-2-25-26-23(28)20-9-7-17(8-10-20)16-27-21-6-4-3-5-18(21)11-12-19-13-14-24-15-22(19)27/h3-15,25H,2,16H2,1H3,(H,26,28)
InChI Key ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 472319301
PubChem CID 165368935
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