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]
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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
CAS Number: 108957-73-9
TTD ID: D00OTC

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.