Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00519
|
|||||
| Drug Name |
Tauroursodeoxycholate
|
|||||
| Synonyms |
TUDCA; Tauroursodeoxycholic acid
|
|||||
| Drug Type |
Small molecular drug
|
|||||
| Indication | Asthma [ICD11:CA23] | Phase 1 | [1] | |||
| Structure |
|
 |
||||
| 3D MOL | 2D MOL | |||||
| Formula |
C26H45NO6S
|
|||||
| Canonical SMILES |
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
|
|||||
| InChI |
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
|
|||||
| InChIKey |
BHTRKEVKTKCXOH-LBSADWJPSA-N
|
|||||
| CAS Number |
CAS 14605-22-2
|
|||||
| Pharmaceutical Properties | Molecular Weight | 499.7 | Topological Polar Surface Area | 132 | ||
| Heavy Atom Count | 34 | Rotatable Bond Count | 7 | |||
| Hydrogen Bond Donor Count | 4 | Hydrogen Bond Acceptor Count | 6 | |||
| XLogP |
3.6
|
|||||
| PubChem CID | ||||||
| PubChem SID |
103578993
,104056261
,119501460
,119525251
,131299287
,135062068
,135728429
,137034888
,139088002
,140638574
,14810898
,14810899
,162224006
,178101456
,179149950
,184812068
,198951671
,223445758
,226425933
,24145316
,24899875
,44946884
,50246909
,53789466
,57373529
,85300960
,85856291
,87577325
,91722420
,96023383
|
|||||
| ChEBI ID |
CHEBI:80774
|
|||||
| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | MRP2 | Transporter Info | Multidrug resistance-associated protein 2 | Substrate | [2] | |
| OATP1A2 | Transporter Info | Organic anion transporting polypeptide 1A2 | Substrate | [3] | ||
| References | ||||||
| 1 | ClinicalTrials.gov (NCT03878654) Trial of Tauroursodeoxycholic Acid (TUDCA) in Asthma | |||||
| 2 | Human multidrug resistance protein 2 transports the therapeutic bile salt tauroursodeoxycholate. J Pharmacol Exp Ther. 2007 Feb;320(2):893-9. | |||||
| 3 | Molecular and functional characterization of an organic anion transporting polypeptide cloned from human liver. Gastroenterology. 1995 Oct;109(4):1274-82. | |||||
If you find any error in data or bug in web service, please kindly report it to Dr. Li and Dr. Fu.