Details of the Drug

General Information of Drug (ID: DMAQGIW)

Drug Name
NSC-204996
Synonyms CHEMBL1288104; NSC-204996; 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[e]isoindole; AC1MTWS1; ZINC1740637
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) 395.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H25NO5
IUPAC Name
7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[e]isoindole
Canonical SMILES
COC1=CC2=CC(=C3CNCC3=C2C=C1OC)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C23H25NO5/c1-25-19-7-13-6-15(14-8-21(27-3)23(29-5)22(9-14)28-4)17-11-24-12-18(17)16(13)10-20(19)26-2/h6-10,24H,11-12H2,1-5H3
InChIKey
AECCJUJXNOJGBB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3656761
ChEBI ID
CHEMBL1288104
TTD ID
D01DYZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Quinone reductase 2 (NQO2) TTJLP0R NQO2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.