Details of the Drug

General Information of Drug (ID: DMFGOW0)

Drug Name
NAAG
Synonyms N-acetylaspartylglutamate; spaglumic acid; isospaglumic acid
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) 304.25
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C11H16N2O8
IUPAC Name
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
Canonical SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKey
OPVPGKGADVGKTG-BQBZGAKWSA-N
Cross-matching ID
PubChem CID
188803
ChEBI ID
CHEBI:73688
CAS Number
3106-85-2
TTD ID
D02FCY
VARIDT ID
DR01243

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 3 (mGluR3) TT8A9EF GRM3_HUMAN Agonist [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Vesicular H(+)/Aspartate-glutamate cotransporter (SLC17A5) DTWLACT S17A5_HUMAN Substrate [3]
Peptide transporter 1 (SLC15A1) DT9G7XN S15A1_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutamate carboxypeptidase 2 (FOLH1) OTQ9Z6QK FOLH1_HUMAN Protein Interaction/Cellular Processes [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 3 (mGluR3) DTT GRM3 6.89E-02 -0.39 -0.17
Metabotropic glutamate receptor 3 (mGluR3) DTT GRM3 4.60E-02 -0.05 -0.15
Vesicular H(+)/Aspartate-glutamate cotransporter (SLC17A5) DTP AST 2.33E-02 -1.08E-01 -3.68E-01
Vesicular H(+)/Aspartate-glutamate cotransporter (SLC17A5) DTP AST 6.95E-01 -5.94E-02 -3.11E-01
Peptide transporter 1 (SLC15A1) DTP PEPT1 2.28E-01 -5.07E-02 -2.49E-01
Peptide transporter 1 (SLC15A1) DTP PEPT1 9.68E-01 5.37E-02 5.24E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 1405).
2 Characterization of [(3)H]-LY354740 binding to rat mGlu2 and mGlu3 receptors expressed in CHO cells using semliki forest virus vectors. Neuropharmacology. 2000 Jul 24;39(10):1700-6.
3 Vesicular uptake of N-acetylaspartylglutamate is catalysed by sialin (SLC17A5). Biochem J. 2013 Aug 15;454(1):31-8.
4 Molecular interactions between dipeptides, drugs and the human intestinal H+ -oligopeptide cotransporter hPEPT1. J Physiol. 2006 Jul 1;574(Pt 1):149-66.
5 Synthesis and biological evaluation of copper-64 radiolabeled [DUPA-6-Ahx-(NODAGA)-5-Ava-BBN(7-14)NH2], a novel bivalent targeting vector having affinity for two distinct biomarkers (GRPr/PSMA) of prostate cancer. Nucl Med Biol. 2014 Apr;41(4):355-63. doi: 10.1016/j.nucmedbio.2014.01.001. Epub 2014 Jan 10.