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

General Information of Drug (ID: DR2024)
Drug Name
NSC-39851
Synonyms
Aminomethanesulfonic acid; Aminomethanesulfonic acid, 97%; Aminomethanesulphonic acid; Methanesulfonic acid, 1-amino-; Methanesulfonic acid, amino-; OBESRABRARNZJB-UHFFFAOYSA-N; OLA224Z482; Sodium aminomethanesulphonate; amino-methanesulfonicaci; aminomethanesulfonic; aminomethanesulfonicacid; aminomethanesulfoniccid; aminomethylsulfonic acid; (Aminomethyl)sulfonic acid; 13881-91-9; 6939-85-1; 87993-99-5; EINECS 230-076-2; EINECS 237-649-6; MFCD00008124; NSC 209983; NSC 39851; NSC39851; UNII-OLA224Z482
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 111.12 Topological Polar Surface Area 88.8
Heavy Atom Count 6 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
83791
CAS Number
13881-91-9
Formula
CH5NO3S
Canonical SMILES
C(N)S(=O)(=O)O
InChI
1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
InChIKey
OBESRABRARNZJB-UHFFFAOYSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Bile acid-CoA thioesterase (BAAT) DME0200 Homo sapiens
BAAT_HUMAN
2.3.1.65
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Bile acid-CoA thioesterase (BAAT) DME0200 Km = 2 microM
BAAT_HUMAN
[2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 83791)
2 Bile acid coenzyme A: amino acid N-acyltransferase in the amino acid conjugation of bile acids. Methods Enzymol. 2005;400:374-94.

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