monomethyl fumarate

Ligand id: 5786

Name: monomethyl fumarate

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Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 63.6
Molecular weight 130.03
XLogP -0.1
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Tang H, Lu JY, Zheng X, Yang Y, Reagan JD. (2008)
The psoriasis drug monomethylfumarate is a potent nicotinic acid receptor agonist.
Biochem. Biophys. Res. Commun., 375 (4): 562-5. [PMID:18722346]
2. van Veldhoven JP, Blad CC, Artsen CM, Klopman C, Wolfram DR, Abdelkadir MJ, Lane JR, Brussee J, Ijzerman AP. (2011)
Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A).
Bioorg. Med. Chem. Lett., 21 (9): 2736-9. [PMID:21167710]