Details of the Drug

General Information of Drug (ID: DM2CHX8)

Drug Name
(+)-5-(5-bromothiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
Synonyms
CHEMBL375493; GTPL1589; SCHEMBL3111157; BDBM50208137; (+)-5-(5-bromothiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid; 5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-carboxylic acid; 5-(5-bromothiophen-3-yl)-5-methyl-4-oxo-4,5-dihydrofuran-2-carboxylic acid; (+)-5-(5-bromo-thiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid; 5-(5-bromo-thiophen-3-yl)-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 303.13
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H7BrO4S
IUPAC Name
5-(5-bromothiophen-3-yl)-5-methyl-4-oxofuran-2-carboxylic acid
Canonical SMILES
CC1(C(=O)C=C(O1)C(=O)O)C2=CSC(=C2)Br
InChI
InChI=1S/C10H7BrO4S/c1-10(5-2-8(11)16-4-5)7(12)3-6(15-10)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
WJDLYZAOTHNUJX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11483496
TTD ID
D0G8TM

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]
Molecular Interaction Atlas (MIA) 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: 1589).
2 (D)-beta-Hydroxybutyrate inhibits adipocyte lipolysis via the nicotinic acid receptor PUMA-G. J Biol Chem. 2005 Jul 22;280(29):26649-52.