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Cell Culture Ontology
Last uploaded:
July 23, 2014
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| Preferred Name | dabigatran etexilate | |
| Synonyms |
dabigatran etexilate ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate |
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| Definitions |
An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_70746 |
|
| charge |
0
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|
| database_cross_reference |
Reaxys:15496119 PMID:21265583 PMID:22431533 PMID:22422743 PMID:22536678 PMID:22552763 Patent:WO2007047608 PMID:22298812 PMID:21429525 HMDB:HMDB0015641 PMID:22348256 KEGG:D07144 PMID:22782539 PMID:22669799 PMID:21542663 PMID:22563715 Patent:WO2012077136 Drug_Central:776 PMID:22318514 PMID:22995531 Patent:WO2011061080 PMID:21748501 PMID:22488474 Patent:US2011275824 PMID:22564134 PMID:22276081 PMID:21859976 CAS:211915-06-9 Patent:WO2012027543 PMID:22803489 PMID:23476049 PMID:22252796 PMID:21881389
|
|
| definition |
An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism.
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|
| formula |
C34H41N7O5
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|
| has_exact_synonym |
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
|
|
| has_obo_namespace |
chebi_ontology
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|
| has_related_synonym |
dabigatran etexilate
|
|
| id |
CHEBI:70746
|
|
| in_subset | ||
| inchi |
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
|
|
| inchikey |
KSGXQBZTULBEEQ-UHFFFAOYSA-N
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|
| label |
dabigatran etexilate
|
|
| mass |
627.73320
|
|
| monoisotopicmass |
627.31692
|
|
| notation |
CHEBI:70746
|
|
| preferred label |
dabigatran etexilate
|
|
| prefLabel |
dabigatran etexilate
|
|
| smiles |
CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
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| subClassOf |
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