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Chemistry

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Also known as: 1593673-23-4, Msp-2017, (-)-msp-2017, Ms)-msp-2017, S82a18y42p, Methyl (s)-3-(2-((4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)(methyl)amino)ethyl)benzoate

Molecular Formula

C₂₇H₃₆N₂O₄

Molecular Weight

452.6 g/mol

InChI Key

VAZNEHLGJGSQEL-MHZLTWQESA-N

FDA UNII

S82A18Y42P

Etripamil has been used in trials studying the treatment of Paroxysmal Supraventricular Tachycardia (PSVT).

1 2D Structure

Etripamil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate

2.1.2 InChI

InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1

2.1.3 InChI Key

VAZNEHLGJGSQEL-MHZLTWQESA-N

2.1.4 Canonical SMILES

CC(C)C(CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC

2.1.5 Isomeric SMILES

CC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC

2.2 Other Identifiers

2.2.1 UNII

S82A18Y42P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzoic Acid, 3-(2-(((4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)methylamino)ethyl)-, Methyl Ester

2. Methyl 3-(2-(((4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)(methyl)amino)ethyl)benzoate

2.3.2 Depositor-Supplied Synonyms

1. 1593673-23-4

2. Msp-2017

3. (-)-msp-2017

4. Ms)-msp-2017

5. S82a18y42p

6. Methyl (s)-3-(2-((4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)(methyl)amino)ethyl)benzoate

7. Benzoic Acid, 3-(2-(((4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)methylamino)ethyl)- , Methyl Ester

8. Etripamil [usan:inn]

9. Unii-s82a18y42p

10. Etripamil [inn]

11. Etripamil (usan/inn)

12. Etripamil [usan]

13. Etripamil [who-dd]

14. Chembl3707312

15. Ex-a5306

16. Db12605

17. Hy-17611

18. Cs-0014689

19. D10932

20. Q27289030

21. Benzoic Acid, 3-(2-(((4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl)methylamino)ethyl)-, Methyl Ester

22. Methyl 3-[2-[[(4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate

2.4 Create Date

2015-07-27

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₆N₂O₄
Molecular Weight	452.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	452.26750763 g/mol
Monoisotopic Mass	452.26750763 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of supraventricular arrhythmias

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)

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