Details of the Drug

General Information of Drug (ID: DMZFHL0)

Drug Name
NSC-180969
Synonyms NSC-180969; CHEMBL1288074; AC1NBZ4W; BDBM50332198; NSC180969; 7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one
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) 409.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H23NO6
IUPAC Name
7,8-dimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2-dihydrobenzo[e]isoindol-3-one
Canonical SMILES
COC1=CC2=CC(=C3C(=C2C=C1OC)CNC3=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C23H23NO6/c1-26-17-7-12-6-15(13-8-19(28-3)22(30-5)20(9-13)29-4)21-16(11-24-23(21)25)14(12)10-18(17)27-2/h6-10H,11H2,1-5H3,(H,24,25)
InChIKey
LXPGOZAAMPJFEA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4550667
TTD ID
D0W8VX

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.