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CAS-211915-06-9

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Also known as: Ethyl n-[(2-{[(4-{n'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate, Pradaxa (tn), Dsstox_cid_31470, Dsstox_rid_97355, Dsstox_gsid_57681, Schembl505829

Molecular Formula

C₃₄H₄₁N₇O₅

Molecular Weight

627.7 g/mol

InChI Key

KSGXQBZTULBEEQ-UHFFFAOYSA-N

1 2D Structure

211915-06-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

2.1.2 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)

2.1.3 InChI Key

KSGXQBZTULBEEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N

2.1.5 Isomeric SMILES

CCCCCCOC(=O)/N=C(\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ethyl N-[(2-{[(4-{n'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

2. Pradaxa (tn)

3. Dsstox_cid_31470

4. Dsstox_rid_97355

5. Dsstox_gsid_57681

6. Schembl505829

7. Dabigatran Etexilate (usan/inn)

8. Tox21_113924

9. Bdbm50432209

10. S2154

11. Stl450990

12. Stl483396

13. Ncgc00262929-01

14. Cas-211915-06-9

15. D07144

16. Ab01274780-01

17. Ab01274780_02

18. A815191

19. 3-[[[2-[[4-[(e)-amino-[hexoxy(oxo)methyl]iminomethyl]anilino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic Acid Ethyl Ester

20. Ethyl 3-[[2-[[[4-[(e)-n'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate

21. Ethyl N-[(2-{[(4-{n-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

2.3 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₁N₇O₅
Molecular Weight	627.7 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Exact Mass	627.31691743 g/mol
Monoisotopic Mass	627.31691743 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Pradaxa 75 mg

- Primary prevention of venous thromboembolic events in adult patients who have undergone elective total hip replacement surgery or total knee replacement surgery.

Pradaxa 110 mg

- Primary prevention of venous thromboembolic events in adult patients who have undergone elective total hip replacement surgery or total knee replacement surgery.

- Prevention of stroke and systemic embolism in adult patients with non-valvular atrial fibrillation (NVAF), with one or more risk factors, such as prior stroke or transient ischemic attack (TIA); age 75 years; heart failure (NYHA Class II); diabetes mellitus; hypertension.

- Treatment of deep vein thrombosis (DVT) and pulmonary embolism (PE), and prevention of recurrent DVT and PE in adults.

Pradaxa 150 mg

- Treatment of deep vein thrombosis (DVT) and pulmonary embolism (PE), and prevention of recurrent DVT and PE in adults.

5 Pharmacology and Biochemistry

5.1 ATC Code

B01AE07

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