Details of the Drug

General Information of Drug (ID: DMR9TYV)

Drug Name

PMID17358052C5b

Synonyms

ethyl analogue of acifran; 853260-98-7; GTPL1598; CTK3C8946; DTXSID90456956; BDBM50208125

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)

232.23

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H12O4
IUPAC Name: 5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
Canonical SMILES: CCC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2
InChI: InChI=1S/C13H12O4/c1-2-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16/h3-8H,2H2,1H3,(H,15,16)
InChIKey: SUHZZFNDVLWPTL-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.