TAURODEOXYCHOLIC ACID

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 20668G0RPI

Structure
InChI Key AWDRATDZQPNJFN-VAYUFCLWSA-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]3C[C@H](O)[C@@]21C
InChI
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H45NO6S
Molecular Weight 499.71
AlogP 3.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 123.93
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 0
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
680-8900 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC10 family of sodium-bile acid co-transporters
- - - 17200 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 61.4
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 60000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dermatitis, Atopic 2 D003876 ClinicalTrials
Sepsis 1 D018805 ClinicalTrials
Colitis, Ulcerative 1 D003093 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 9410
ChEMBL CHEMBL412272
EPA CompTox DTXSID00873418
FDA SRS 20668G0RPI
Human Metabolome Database HMDB00896
PDB 6SB
PubChem 2733768
SureChEMBL SCHEMBL27304
ZINC ZINC000004282168
CONTENTS