Details of the Drug

General Information of Drug (ID: DMMXZBK)

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
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 111.12
Topological Polar Surface Area (xlogp) -4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
CH5NO3S
IUPAC Name
aminomethanesulfonic acid
Canonical SMILES
C(N)S(=O)(=O)O
InChI
OBESRABRARNZJB-UHFFFAOYSA-N
InChIKey
1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
Cross-matching ID
PubChem CID
83791
CAS Number
13881-91-9
INTEDE ID
DR2024

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Bile acid-CoA thioesterase (BAAT)
Main DME 		DERA3OF BAAT_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
3 Glycine and taurine conjugation of bile acids by a single enzyme. Molecular cloning and expression of human liver bile acid CoA:amino acid N-acyltransferase. J Biol Chem. 1994 Jul 29;269(30):19375-9.