Details of the Drug

General Information of Drug (ID: DMA5Q4T)

Drug Name

2-methoxy-1,4-naphthoquinone

Synonyms

2-Methoxy-1,4-naphthoquinone; 2348-82-5; 2-Methoxynaphthoquinone; 2-methoxynaphthalene-1,4-dione; 2-Methoxy-p-naphthoquinone; 1,4-Naphthalenedione, 2-methoxy-; 1,4-NAPHTHOQUINONE, 2-METHOXY-; UNII-39020BUT1D; 2-Methoxy-1,4-naphthalenedione; NSC 31530; AI3-17893; CHEMBL106562; 2-Methoxy-[1,4]naphthoquinone; CHEBI:69522; OBGBGHKYJAOXRR-UHFFFAOYSA-N; 39020BUT1D; 2-methoxy-1,4-dihydronaphthalene-1,4-dione; ACMC-20ans6; AC1L28UU; MLS002472995; 2-methoxy-1,4-napthoquinone; SCHEMBL571061; AC1Q483I; DTXSID1062338; CTK4F1565

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)

188.18

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C11H8O3
IUPAC Name: 2-methoxynaphthalene-1,4-dione
Canonical SMILES: COC1=CC(=O)C2=CC=CC=C2C1=O
InChI: InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16871
ChEBI ID: CHEBI:69522
CAS Number: 2348-82-5
TTD ID: D04OXY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Matrix metalloproteinase-9 (MMP9)	OTB2QDAV	MMP9_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Indoleamine 2,3-dioxygenase is the anticancer target for a novel series of potent naphthoquinone-based inhibitors. J Med Chem. 2008 Mar 27;51(6):1706-18.
2	2-Methoxy-1,4-Naphthoquinone (MNQ) suppresses the invasion and migration of a human metastatic breast cancer cell line (MDA-MB-231). Toxicol In Vitro. 2014 Apr;28(3):335-9. doi: 10.1016/j.tiv.2013.11.008. Epub 2013 Nov 28.