Details of the Drug

General Information of Drug (ID: DMOIC64)

Drug Name

6-Methyl-[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

Synonyms

6-Methyl-[1,3]dioxolo[4,5-h]quinolin-8(9H)-one; 6-Methyl[1,3]dioxolo[4,5-H]quinolin-8(9h)-One; 1137557-67-5; casimiroin analogue, 1a; CHEMBL482693; BDBM29212

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)

203.19

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H9NO3
IUPAC Name: 6-methyl-9H-[1,3]dioxolo[4,5-h]quinolin-8-one
Canonical SMILES: CC1=CC(=O)NC2=C1C=CC3=C2OCO3
InChI: InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)
InChIKey: XCKXJOHJSMHNFE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42618026
TTD ID: D0O4YS

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.