Details of the Drug

General Information of Drug (ID: DMEMBKW)

Drug Name

5,8-Dimethoxy-4-methylquinolin-2(1H)-one

Synonyms

5,8-Dimethoxy-4-methylquinolin-2(1H)-one; 23947-41-3; 2(1h)-quinolinone, 5,8-dimethoxy-4-methyl-; 5,8-dimethoxy-4-methyl-2-quinolinol; 5,8-dimethoxy-4-methylquinolin-2-ol; ST056710; 5,8-dimethoxy-4-methylhydroquinolin-2-one; 2(1H)-Quinolinone,5,8-dimethoxy-4-methyl-; MZX; NSC109761; casimiroin analogue, 1k; AC1L6LUU; AC1Q6I1R; TimTec1_003888; Oprea1_236890; Oprea1_728115; CHEMBL493174; BDBM29222; CTK4F2623; DTXSID30296530; MolPort-000-699-993; MolPort-002-514-269; BUHDAIGNGIXQJO-UHFFFAOYSA-N; HMS1545A16; ZINC8817671; ALBB-032301

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)

219.24

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H13NO3
IUPAC Name: 5,8-dimethoxy-4-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC(=O)NC2=C(C=CC(=C12)OC)OC
InChI: InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
InChIKey: BUHDAIGNGIXQJO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 269167
CAS Number: 23947-41-3
TTD ID: D0S1AY

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	Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities. J Med Chem. 2009 Apr 9;52(7):1873-84.