TAUROLITHOCHOLIC ACID

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key QBYUNVOYXHFVKC-GBURMNQMSA-N
Smile C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H45NO5S
Molecular Weight 483.72
AlogP 4.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 103.7
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 72000 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
290-1005 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 1
- 14500 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 90

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Amyotrophic Lateral Sclerosis 3 D000690 ClinicalTrials
Liver Cirrhosis, Biliary 3 D008105 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials
Asthma 1 D001249 ClinicalTrials
Multiple Sclerosis 1 D009103 ClinicalTrials
Liver Cirrhosis 0 D008103 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 36259
ChEMBL CHEMBL408701
Guide to Pharmacology 4548
KEGG C02592
SureChEMBL SCHEMBL364160
ZINC ZINC000004095893
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