Details of the Drug

General Information of Drug (ID: DMNHT7Q)

Drug Name

5,6,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one

Synonyms

5,6,8-Trimethoxy-1,4-dimethylquinolin-2(1H)-one; casimiroin analogue, 1p; CHEMBL449065; BDBM29227; MolPort-028-745-486; ZINC40829644; 1,4-Dimethyl-5,6,8-trimethoxyquinolin-2(1H)-one

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)

263.29

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H17NO4
IUPAC Name: 5,6,8-trimethoxy-1,4-dimethylquinolin-2-one
Canonical SMILES: CC1=CC(=O)N(C2=C1C(=C(C=C2OC)OC)OC)C
InChI: InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
InChIKey: PJUNWPXRLZUYPB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15306617
TTD ID: D0T5NO

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.