Details of the Drug

General Information of Drug (ID: DML7YPS)

Drug Name
Duroquinone
Synonyms
Duroquinone; 527-17-3; Tetramethyl-1,4-benzoquinone; Tetramethyl-p-benzoquinone; Tetramethylquinone; 2,3,5,6-Tetramethyl-1,4-benzoquinone; 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione; Tetramethyl-p-quinone; 2,3,5,6-Tetramethylbenzoquinone; p-Benzoquinone, tetramethyl-; p-Benzoquinone, 2,3,5,6-tetramethyl-; 2,3,5,6-Tetramethyl-p-benzoquinone; 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetramethyl-; NSC 2068; CCRIS 2989; p-Benzoquinone, tetramethyl-, semiquinone; UNII-X0Q8791R69; EINECS 208-409-8
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) 164.2
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H12O2
IUPAC Name
2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)C)C
InChI
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
InChIKey
WAMKWBHYPYBEJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68238
ChEBI ID
CHEBI:42023
CAS Number
527-17-3
DrugBank ID
DB01927
TTD ID
D01WPJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 1 (NQO1) TT8XK6L NQO1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Heme oxygenase 1 (HMOX1) OTC1W6UX HMOX1_HUMAN Gene/Protein Processing [2]
NAD(P)H dehydrogenase 1 (NQO1) OTZGGIVK NQO1_HUMAN Gene/Protein Processing [2]
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
Quinone reductase 1 (NQO1) DTT NQO1 2.05E-04 0.89 2.67
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Formation of Redox-Active Duroquinone from Vaping of Vitamin E Acetate Contributes to Oxidative Lung Injury. Chem Res Toxicol. 2022 Feb 21;35(2):254-264. doi: 10.1021/acs.chemrestox.1c00309. Epub 2022 Jan 25.