Details of the Drug

General Information of Drug (ID: DM0QZ6I)

Drug Name
D-kynurenine
Synonyms
D-Kynurenine; 13441-51-5; (R)-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; UNII-DK8PQD0WC5; DK8PQD0WC5; CHEBI:86262; (2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid; K-8980; Kynurenine, D-; D-2-Amino-4-[2-aminophenyl]-4-oxobutanoic acid; D-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; D-KYN; D-Kynurenine, free base; AC1LMC0V; GTPL5799; SCHEMBL13969610; CHEMBL1233899; Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (R)-; CTK8C4802; DTXSID50360767; Benzenebutanoic acid, alpha,2-diamino-gamma-oxo-, (alphaR)-; ZINC901103
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 208.21
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
C10H12N2O3
IUPAC Name
(2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Canonical SMILES
C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)N
InChI
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
InChIKey
YGPSJZOEDVAXAB-MRVPVSSYSA-N
Cross-matching ID
PubChem CID
1152206
ChEBI ID
CHEMBL86262
CAS Number
13441-51-5
TTD ID
D09DXN
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
Hydroxycarboxylic acid receptor 3 (HCAR3) TT8WFXV HCAR3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5799).
2 Aromatic D-amino acids act as chemoattractant factors for human leukocytes through a G protein-coupled receptor, GPR109B. Proc Natl Acad Sci U S A. 2009 Mar 10;106(10):3930-4.