Details of the Drug

General Information of Drug (ID: DM7FPX8)

Drug Name
Ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
Synonyms
6093-71-6; ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate; 3-CARBETHOXYUMBELIFERONE; ethyl 7-hydroxy-2-oxochromene-3-carboxylate; 7-Hydroxycoumarin-3-carboxylic acid ethyl ester; 3-carbethoxy-7-hydroxycoumarin; YZ9; 2H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-, ethyl ester; CHEMBL155103; 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER; Ethyl umbelliferone-3-carboxylate; Ethyl 7-hydroxy-2-oxo-2H-1-benzopyran-3-carboxylate; AK146029; 7-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid ethyl ester; 1gcz; AC1NRDLP
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 234.2
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H10O5
IUPAC Name
ethyl 7-hydroxy-2-oxochromene-3-carboxylate
Canonical SMILES
CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O
InChI
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChIKey
IETDBZQIWIJQJG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5289613
CAS Number
6093-71-6
UNII
X538NC636R
DrugBank ID
DB02728
TTD ID
D01HJN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MIF messenger RNA (MIF mRNA) TT6804T MIF_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of human macrophage migration inhibitory factor (MIF)-CD74 antagonists via virtual screening. J Med Chem. 2009 Jan 22;52(2):416-24.