monomethyl fumarate   Click here for help

GtoPdb Ligand ID: 5786

Synonyms: methyl hydrogen fumarate
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Monomethyl fumarate (MMF) is the active metabolite of the approved drug dimethyl fumarate (DMF).
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C=CC(=O)O
Isomeric SMILES COC(=O)/C=C/C(=O)O
InChI InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
InChI Key NKHAVTQWNUWKEO-NSCUHMNNSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug dimethyl fumaratetepilamide fumaratediroximel fumarate
IUPAC Name Click here for help
4-methoxy-4-oxobut-2-enoic acid
International Nonproprietary Names Click here for help
INN number INN
11163 monomethyl fumarate
Synonyms Click here for help
methyl hydrogen fumarate
Database Links Click here for help
CAS Registry No. 2756-87-8
ChEMBL Ligand CHEMBL589586
GtoPdb PubChem SID 178102411
PubChem CID 5369209
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Tocris
MMF
Cat. No. 4511