Details of the Drug

General Information of Drug (ID: DM5T6AM)

Drug Name
3-hydroxydesaminokynurenine
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): 1 Molecular Weight (mw) 223.22
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H13NO4
IUPAC Name
2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid
Canonical SMILES
CC(CC(=O)C1=CC(=CC=C1)O)(C(=O)O)N
InChI
InChI=1S/C11H13NO4/c1-11(12,10(15)16)6-9(14)7-3-2-4-8(13)5-7/h2-5,13H,6,12H2,1H3,(H,15,16)
InChIKey
DVMCGTUZEKNSGK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56603743
TTD ID
D0V4AX

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.