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]
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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

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]

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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.