Details of the Drug

General Information of Drug (ID: DMYPM2D)

Drug Name
SULFURETIN
Synonyms
Sulfuretin; 120-05-8; Sulphuretin; UNII-M6410VY6MI; MLS000863576; M6410VY6MI; CHEBI:9355; SMR000440743; (Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one; (2Z)-2-(3,4-Dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one; 6,3',4'-Trihydroxyaurone; (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one; (Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-2H-benzofuran-3-one; Aurone, 6,3',4'-trihydroxy-; EINECS 204-366-4; AC1NQYB9; SCHEMBL634006; SCHEMBL634007
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) 270.24
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10O5
IUPAC Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
Canonical SMILES
C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
InChIKey
RGNXWPVNPFAADO-NSIKDUERSA-N
Cross-matching ID
PubChem CID
5281295
ChEBI ID
CHEBI:9355
CAS Number
120-05-8
TTD ID
D0GN5Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.