loading...| Preferred Name |
dabigatran etexilate |
|
| Synonyms |
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate dabigatran etexilate |
|
| 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 |
|
| database_cross_reference |
PMID:22552763 PMID:22422743 PMID:21542663 PMID:21859976 PMID:22563715 Patent:WO2012077136 PMID:23476049 Patent:US2011275824 HMDB:HMDB0015641 PMID:21748501 PMID:22252796 PMID:22276081 Drug_Central:776 PMID:22536678 PMID:22669799 KEGG:D07144 PMID:22995531 PMID:21429525 Reaxys:15496119 Patent:WO2007047608 PMID:21881389 PMID:22803489 PMID:22782539 Patent:WO2012027543 CAS:211915-06-9 PMID:22348256 PMID:22564134 PMID:22298812 Patent:WO2011061080 PMID:22488474 PMID:21265583 PMID:22318514 PMID:22431533 |
|
| 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. |
|
| formula |
C34H41N7O5 |
|
| has functional parent | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_50249 |
|
| 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 |
|
| 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 |
|
| is conjugate base of | ||
| label |
dabigatran etexilate |
|
| mass |
627.73320 |
|
| monoisotopicmass |
627.31692 |
|
| notation |
CHEBI:70746 |
|
| prefLabel |
dabigatran etexilate |
|
| smiles |
CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1 |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_22823 http://purl.obolibrary.org/obo/CHEBI_33308 http://purl.obolibrary.org/obo/CHEBI_62733 http://purl.obolibrary.org/obo/CHEBI_26421 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_22823 http://purl.obolibrary.org/obo/CHEBI_33308 http://purl.obolibrary.org/obo/CHEBI_62733 http://purl.obolibrary.org/obo/CHEBI_26421 |