Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2036)
Drug Name
ANW-43980
Synonyms
Agifutol S; Copren; Glutathione; Deltathione; Glutathion; Glutathione (reduced); Glutathione SH; Glutathione [JAN]; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; Isethion; L-Glutathione; L-Glutathione reduced; L-Glutathione, reduced; L-Glutatione; Neuthion; Panaron; Tathion; Tathione; Triptide; glutathione; glutathione red; reduced glutathione; 5-L-Glutamyl-L-cysteinylglycine; 70-18-8; GSH; L-gamma-glutamyl-L-cysteinylglycine; Ledac; gamma-L-Glutamyl-L-cysteinylglycine; gamma-L-glutamyl-L-cysteinyl-glycine
Indication Parkinsonism [ICD11: 8A00] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 307.33 Topological Polar Surface Area 160
Heavy Atom Count 20 Rotatable Bond Count 9
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
124886
PubChem SID
3353 ; 5486 ; 584925 ; 585393 ; 585424 ; 585868 ; 597405 ; 818762 ; 820159 ; 820986 ; 821009 ; 821976 ; 821977 ; 823584 ; 823921 ; 823937 ; 823938 ; 823940 ; 823941 ; 823951 ; 824192 ; 824837 ; 825748 ; 828541 ; 828542 ; 829059 ; 829900 ; 831498 ; 833160 ; 834720 ; 835369 ; 836320 ; 836434 ; 836436 ; 836441 ; 836516 ; 837543 ; 838218 ; 838751 ; 838765 ; 841095 ; 854378 ; 855260 ; 3133343 ; 6435995 ; 7847082 ; 7887988 ; 8011661 ; 8019868 ; 8022090
ChEBI ID
CHEBI:16856
CAS Number
70-18-8
TTD Drug ID
D02HFD
Formula
C10H17N3O6S
Canonical SMILES
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
InChI
1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Cys-gly DM006716
439498
Hydrolysis - Hydrolysis 1 [9]
Gammma-glutamyl amino acids DM006714 N. A. Unclear 1 [10]
Unclear DM009999 N. A. Unclear 1 [2]
Unclear DM009999 N. A. Unclear 1 [5]
5-oxoproline DM006715
7405
Unclear 2 [10]
Glutamate DM000317
33032
Unclear 3 [10]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007249 ANW-43980 Gammma-glutamyl amino acids Unclear GGT5 [10]
MR007252 ANW-43980 Cys-gly Hydrolysis - Hydrolysis GGT5 [9]
MR007253 ANW-43980 Unclear Unclear CHAC2 [5]
MR007250 Gammma-glutamyl amino acids 5-oxoproline Unclear GGCT [10]
MR007251 5-oxoproline Glutamate Unclear OPLAH [10]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Brain form hexokinase (HK1) DME0476 Homo sapiens
HXK1_HUMAN
2.7.1.1
[2]
Gamma-glutamylcyclotransferase (GGCT) DME1353 Ralstonia solanacearum
A0A073ACX1_RALSL
4.3.2.9
[3] , [4]
Gamma-glutamylcyclotransferase 2 (CHAC2) DME0450 Homo sapiens
CHAC2_HUMAN
4.3.2.7
[5]
Gamma-glutamyltranspeptidase 5 (GGT5) DME0432 Homo sapiens
GGT5_HUMAN
3.4.19.13
[6]
Glutathione peroxidase 6 (GPX6) DME0610 Homo sapiens
GPX6_HUMAN
1.11.1.9
[2]
Glutathione S-transferase omega-1 (GSTO1) DME0313 Homo sapiens
GSTO1_HUMAN
2.5.1.18
[7]
Glutathione S-transferase omega-2 (GSTO2) DME0314 Homo sapiens
GSTO2_HUMAN
2.5.1.18
[7]
⏷ Show the Full List of 7  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Gamma-glutamylcyclotransferase 2 (CHAC2) DME0450 Km = 3.7 microM
CHAC2_HUMAN
[5]
Gamma-glutamyltranspeptidase 5 (GGT5) DME0432 Km = 0.0105 microM
GGT5_HUMAN
[6]
Glutathione S-transferase omega-1 (GSTO1) DME0313 Km = 4.18 microM
GSTO1_HUMAN
[8]
Glutathione S-transferase omega-2 (GSTO2) DME0314 Km = 4.18 microM
GSTO2_HUMAN
[7]
References
1 ClinicalTrials.gov (NCT01177319) Glutathione (GSH) In The Treatment of Parkinson's Disease.
2 Metabolomics reveals a role for the chromatin-binding protein HMGN5 in glutathione metabolism. PLoS One. 2014 Jan 2;9(1):e84583.
3 Characterization of the mechanism of thioredoxin-dependent activation of gamma-glutamylcyclotransferase, RipAY, from Ralstonia solanacearum. Biochem Biophys Res Commun. 2020 Mar 12;523(3):759-765.
4 Vaginal microbiome in early pregnancy and subsequent risk of spontaneous preterm birth: a case-control study. BJOG. 2019 Feb;126(3):349-358.
5 ChaC2, an enzyme for slow turnover of cytosolic glutathione. J Biol Chem. 2017 Jan 13;292(2):638-651.
6 Gamma-glutamyl compounds: substrate specificity of gamma-glutamyl transpeptidase enzymes. Anal Biochem. 2011 Jul 15;414(2):208-14.
7 Structural insights into the dehydroascorbate reductase activity of human omega-class glutathione transferases. J Mol Biol. 2012 Jul 13;420(3):190-203.
8 Characterization of the monomethylarsonate reductase and dehydroascorbate reductase activities of Omega class glutathione transferase variants: implications for arsenic metabolism and the age-at-onset of Alzheimer's and Parkinson's diseases. Pharmacogenet Genomics. 2005 Jul;15(7):493-501.
9 The glutathione cycle: Glutathione metabolism beyond the -glutamyl cycle
10 Sexual dimorphism in glutathione metabolism and glutathione-dependent responses

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