Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00442
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| Drug Name |
Rocuronium
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| Synonyms |
(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane; Esmeron (TN); Zemuron (TN); [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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| Drug Type |
Small molecular drug
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| Indication | Muscle relaxant [ICD11:XM31L2] | Approved | [1] | |||
| Therapeutic Class |
Neuromuscular Nondepolarizing Agents
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| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C32H53N2O4+
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| Canonical SMILES |
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
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| InChI |
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
YXRDKMPIGHSVRX-OOJCLDBCSA-N
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| CAS Number |
CAS 119302-91-9
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| Pharmaceutical Properties | Molecular Weight | 529.8 | Topological Polar Surface Area | 59 | ||
| Heavy Atom Count | 38 | Rotatable Bond Count | 6 | |||
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 5 | |||
| XLogP |
5
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| PubChem CID | ||||||
| PubChem SID |
10298784
,104625114
,123090170
,134337660
,136177198
,137004290
,152258743
,160647588
,160964072
,162177643
,162201757
,163306169
,163414334
,175266560
,175443879
,176484263
,176484981
,178100829
,179149670
,184811987
,223383273
,224380718
,226416911
,241035612
,251916699
,251917938
,252356492
,36885162
,46506855
,50112687
,57403615
,76758492
,7980535
,87322634
,92309079
,92729760
,93166518
,9759
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| ChEBI ID |
CHEBI:8884
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | OATP1A2 | Transporter Info | Organic anion transporting polypeptide 1A2 | Substrate | [2] | |
| OATP2B1 | Transporter Info | Organic anion transporting polypeptide 2B1 | Substrate | [3] | ||
| References | ||||||
| 1 | Rocuronium was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Polyspecific organic anion transporting polypeptides mediate hepatic uptake of amphipathic type II organic cations. J Pharmacol Exp Ther. 1999 Oct;291(1):147-52. | |||||
| 3 | Drug Interactions in Infectious Diseases. | |||||
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