Details of the Drug

General Information of Drug (ID: DMWKJLT)

Drug Name
taurolithocholic acid-3-sulphate
Synonyms taurolithocholic acid (TLCA); taurolithocholate; lithocholic acid taurine conjugate; lithocholyltaurine
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
Chemical Identifiers
Formula
C26H45NO5S
Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI
1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
QBYUNVOYXHFVKC-GBURMNQMSA-N
Cross-matching ID
PubChem CID
439763
ChEBI ID
CHEBI:36259
CAS Number
516-90-5
TTD ID
D02CWP

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: 4548).