Details of the Drug

General Information of Drug (ID: DMU4JWM)

Drug Name

monomethylfumarate

Synonyms

Monomethyl fumarate; 2756-87-8; 4-methoxy-4-oxobut-2-enoic acid; Methyl hydrogen fumarate; mono-Methyl fumarate; (E)-4-methoxy-4-oxobut-2-enoic acid; Fumaric acid monomethyl ester; UNII-45IUB1PX8R; 45IUB1PX8R; CHEMBL589586; NKHAVTQWNUWKEO-NSCUHMNNSA-N; AK114632; (2E)-3-(methoxycarbonyl)prop-2-enoic acid; (E)-4-methoxy-4-oxobut-2-enoic acid(98%); 44836-34-2; EINECS 220-412-6; Fumaric acid 1-methyl; AC1NSSIL; Monomethyl fumarate [USAN]; mono-Methyl fumarate, 97%; SCHEMBL60132; SCHEMBL60133; GTPL5786; AC1Q5T88; MolPort-002-472-973

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

129.09

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C5H5O4-
IUPAC Name: (E)-4-methoxy-4-oxobut-2-enoate
Canonical 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)/p-1/b3-2+
InChIKey: NKHAVTQWNUWKEO-NSCUHMNNSA-M

Cross-matching ID

PubChem CID: 21721168
TTD ID: D0S3XI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acid receptor (HCAR2)	TTWNV8U	HCAR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5786).
2	The psoriasis drug monomethylfumarate is a potent nicotinic acid receptor agonist. Biochem Biophys Res Commun. 2008 Oct 31;375(4):562-5.