Details of the Drug

General Information of Drug (ID: DMAFP18)

Drug Name

6,8-Dimethoxy-1,4-dimethylquinolin-2(1H)-one

Synonyms

6,8-Dimethoxy-1,4-dimethylquinolin-2(1H)-one; casimiroin analogue, 1j; CHEMBL493173; BDBM29221; MolPort-028-745-489; ZINC40955907; 1,4-Dimethyl-6,8-dimethoxyquinoline-2(1H)-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)

233.26

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H15NO3
IUPAC Name: 6,8-dimethoxy-1,4-dimethylquinolin-2-one
Canonical SMILES: CC1=CC(=O)N(C2=C1C=C(C=C2OC)OC)C
InChI: InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3
InChIKey: BYYQQWLTZFBHIQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42618031
TTD ID: D09DRS

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)

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.