Details of the Drug

General Information of Drug (ID: DM9JLUS)

Drug Name
6,7-dihydroxy-8-nitro-1-tetralone
Synonyms 383382-48-7; 1(2h)-naphthalenone,3,4-dihydro-6,7-dihydroxy-8-nitro-; CHEMBL8752; SCHEMBL7428171; CTK8I5216; 1(2H)-Naphthalenone, 3,4-dihydro-6,7-dihydroxy-8-nitro-; ZINC25989269
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) 223.18
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H9NO5
IUPAC Name
6,7-dihydroxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one
Canonical SMILES
C1CC2=CC(=C(C(=C2C(=O)C1)[N+](=O)[O-])O)O
InChI
InChI=1S/C10H9NO5/c12-6-3-1-2-5-4-7(13)10(14)9(8(5)6)11(15)16/h4,13-14H,1-3H2
InChIKey
CXOQHHVPOJWTNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9877868
TTD ID
D0M3PG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Catechol-O-methyl-transferase (COMT) TTKWFB8 COMT_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
Catechol-O-methyl-transferase (COMT) DTT COMT 9.24E-02 0.17 1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of a novel series of "ortho-nitrated" inhibitors of catechol-O-methyltransferase. J Med Chem. 2005 Dec 15;48(25):8070-8.