inhibitor M9 [PMID: 38236416]   Click here for help

GtoPdb Ligand ID: 13113

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is an orally bioavailable dual inhibitor of soluble epoxide hydrolase (sEH; EPHX2) and histone deacetylase 6 (HDAC6) [1]. It combines the target-specific pharmacophores of the sEH inhibitor AR-9281 and the HDAC6 inhibitor ricolinostat. M9 was designed to provide an analgesic effect for application in neuropathic pain and inflammatory conditions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 14
Topological polar surface area 119.56
Molecular weight 484.63
XLogP 3.98
No. Lipinski's rules broken 0
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Canonical SMILES C[C@@]12C[C@H]3C[C@@](C)(C1)C[C@](C3)(C2)NC(=O)NC4=CC=C(C=C4)C(=O)NCCCCCCC(=O)NO
Isomeric SMILES O=C(NC1=CC=C(C(NCCCCCCC(NO)=O)=O)C=C1)N[C@]23C[C@H]4C[C@@](C[C@](C2)(C)C4)(C)C3
InChI InChI=1S/C27H40N4O4/c1-25-13-19-14-26(2,16-25)18-27(15-19,17-25)30-24(34)29-21-10-8-20(9-11-21)23(33)28-12-6-4-3-5-7-22(32)31-35/h8-11,19,35H,3-7,12-18H2,1-2H3,(H,28,33)(H,31,32)(H2,29,30,34)/t19-,25+,26-,27-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 491299895
PubChem CID 171037437
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