Details of the Drug

General Information of Drug (ID: DMR2DTI)

Drug Name
NSC-106547
Synonyms
1,4-Dimethoxyanthracene; 13076-29-4; Anthracene, 1,4-dimethoxy-; NSC-106547; MLS002703923; CHEMBL223575; YCTBFSAWJWMRGO-UHFFFAOYSA-N; NSC106547; NSC 106547; Anthracene,4-dimethoxy-; AC1L34PW; Anthracene,1,4-dimethoxy-; SCHEMBL1061836; DTXSID6065343; CTK4B6912; ZINC1697899; BDBM50195861; SMR001570635; ST50825870
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) 238.28
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H14O2
IUPAC Name
1,4-dimethoxyanthracene
Canonical SMILES
COC1=CC=C(C2=CC3=CC=CC=C3C=C12)OC
InChI
InChI=1S/C16H14O2/c1-17-15-7-8-16(18-2)14-10-12-6-4-3-5-11(12)9-13(14)15/h3-10H,1-2H3
InChIKey
YCTBFSAWJWMRGO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
83107
ChEBI ID
CHEMBL223575
CAS Number
13076-29-4
TTD ID
D05GWI
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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]
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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 In silico identification and biochemical characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.