Details of the Drug

General Information of Drug (ID: DMO37W4)

Drug Name
5-methyl-5-(5-methylthiophen-3-yl)-4-oxo-4,5-dihydrofuran-2-carboxylic acid
Synonyms compound 5aj [PMID: 17358052]
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) 238.26
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H10O4S
IUPAC Name
5-methyl-5-(5-methylthiophen-3-yl)-4-oxofuran-2-carboxylic acid
Canonical SMILES
CC1=CC(=CS1)C2(C(=O)C=C(O2)C(=O)O)C
InChI
InChI=1S/C11H10O4S/c1-6-3-7(5-16-6)11(2)9(12)4-8(15-11)10(13)14/h3-5H,1-2H3,(H,13,14)
InChIKey
NNWGOUJBCKZULC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11436345
ChEBI ID
CHEMBL424938
TTD ID
D0J7LY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hydroxycarboxylic acid receptor 3 (HCAR3) TT8WFXV HCAR3_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Analogues of acifran: agonists of the high and low affinity niacin receptors, GPR109a and GPR109b. J Med Chem. 2007 Apr 5;50(7):1445-8.