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]
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) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
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
CHEMBL106562
CAS Number
2348-82-5
TTD ID
D04OXY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.