Details of the Drug

General Information of Drug (ID: DMQYCFI)

Drug Name
2,2-dimethyl-2H-benzo[g]chromene-5,10-dione
Synonyms
Xyloidone; Dehydro-alpha-lapachone; 15297-92-4; Dehydrolapachone; DEHYDROPLAPACHONE; Dehydro-.alpha.-lapachol; Dehydro-.alpha.-lapacone; NSC106453; NSC629748; 2,2-Dimethyl-2H-benzo[g]chromene-5,10-dione; Dehydro-.alpha.-lapachone; NSC 629748; NSC 106453; UNII-305WY61CUF; .alpha.-Lapachone, dehydro-; 2H-Naphtho[2,3-b]pyran-5,10-dione, 2,2-dimethyl-; 305WY61CUF; 2,2-dimethylbenzo[g]chromene-5,10-dione; 2H-Naphtho[2,3-b]pyran-5,10-dione,2,2-dimethyl-; 2,2-dimethyl-2H,5H,10H-benzo[g]chromene-5,10-dione; Xyloidone (VAN)
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) 240.25
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H12O3
IUPAC Name
2,2-dimethylbenzo[g]chromene-5,10-dione
Canonical SMILES
CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3
InChIKey
OWFHAMHRUCUSRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72734
ChEBI ID
CHEMBL272253
CAS Number
15297-92-4
TTD ID
D08YHA
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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.