Details of the Drug

General Information of Drug (ID: DMHVIK3)

Drug Name
3-methoxydesaminokynurenine
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) 237.25
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H15NO4
IUPAC Name
2-amino-4-(3-methoxyphenyl)-2-methyl-4-oxobutanoic acid
Canonical SMILES
CC(CC(=O)C1=CC(=CC=C1)OC)(C(=O)O)N
InChI
InChI=1S/C12H15NO4/c1-12(13,11(15)16)7-10(14)8-4-3-5-9(6-8)17-2/h3-6H,7,13H2,1-2H3,(H,15,16)
InChIKey
WRBHWPHQKJOLHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56603744
TTD ID
D00ASH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kynureninase (KYNU) TTWQM3J KYNU_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Comparative inhibition by substrate analogues 3-methoxy- and 3-hydroxydesaminokynurenine and an improved 3 step purification of recombinant human kynureninase. BMC Biochem. 2003 Sep 24;4:13.