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]
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
PubChem CID
11148966
ChEBI ID
CHEMBL436301
CAS Number
853260-98-7
TTD ID
D02GRY
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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.