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

General Information of Drug (ID: DR2063)
Drug Name
Nitrocatechol sulfate
Synonyms
Para-Nitrocatechol sulfate; 4-Nitrocatechol sulfate; (2-hydroxy-5-nitrophenyl) hydrogen sulfate; (2-hydroxy-5-nitrophenyl)oxidanesulfonic acid; 1pa9; 2-HYDROXY-5-NITROPHENOL SULFATE, K SALT; 2-Hydroxy-5-nitrophenyl sulfate; 2-hydroxy-5-nitrophenyl hydrogen sulfate; 4-Nitro-1,2-benzenediol, 2-(hydrogen sulfate); 4-Nitrocatechol 2-sulfate; AC1L4XH3; AC1Q6XY7; CHEBI:41733; CSN; CTK4C4465; DB01800; DTXSID50146785; N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM; UNII-HD9MHQ536A; HD9MHQ536A; SCHEMBL4308319; ZINC2046903
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 235.17 Topological Polar Surface Area 138
Heavy Atom Count 15 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
165879
ChEBI ID
CHEBI:41733
CAS Number
10485-66-2
Formula
C6H5NO7S
Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O
InChI
1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKey
XMCCOOONGGUOLA-UHFFFAOYSA-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
Nitrocatechol DM003999
4675622
Oxidation - Hydrolyzationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004375 Nitrocatechol sulfate Nitrocatechol Oxidation - Hydrolyzationn ARSA [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Arylsulfatase A (ARSA) DME0193 Homo sapiens
ARSA_HUMAN
3.1.6.8
[2]
Telethon sulfatase (ARSK) DME0510 Homo sapiens
ARSK_HUMAN
3.1.6.1
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Telethon sulfatase (ARSK) DME0510 Km = 10.9 microM
ARSK_HUMAN
[3]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB01800)
2 A specific ultrastructural stain for arylsulfatase A activity in human cultured fibroblasts
3 Arylsulfatase K, a novel lysosomal sulfatase. J Biol Chem. 2013 Oct 18;288(42):30019-28.

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