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
ChEBI ID
CHEMBL155103
CAS Number
6093-71-6
UNII
X538NC636R
DrugBank ID
DB02728
TTD ID
D01HJN
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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.