Details of the Drug

General Information of Drug (ID: DMLGWHM)

Drug Name
NSC-381864
Synonyms
108957-73-9; NSC-381864; (E)-3'-Hydroxy-3,5,4'-trimethoxystilbene; CHEMBL419378; 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol; 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxy-phenol; 4,3',5'-Tri-O-methylpiceatannol; NSC381864; AC1NTOCZ; (E) -3'-hydroxy-3,5,4'-Trimethoxystilbene; SCHEMBL1743354; SCHEMBL1743353; (E)-5-(2-(3,5-Dimethoxyphenyl)ethenyl)-2-methoxyphenol; UQIWTPQGJCCTPA-SNAWJCMRSA-N; MolPort-019-990-180; ZINC1591410; BDBM50332182; AKOS015914978; 4,3'',5''-tri-O-methylpiceatannol; AC-24233; AN-33692
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) 286.32
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H18O4
IUPAC Name
5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol
Canonical SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)OC)O
InChI
InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4+
InChIKey
UQIWTPQGJCCTPA-SNAWJCMRSA-N
Cross-matching ID
PubChem CID
5385086
ChEBI ID
CHEMBL419378
CAS Number
108957-73-9
TTD ID
D00OTC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.