Maropitant Citrate

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Also known as: 359875-09-5, Cerenia, Maropitant citrate hydrate, Maropitant citrate [usan], Cj-11,972, Maropitant citrate monohydrate

Molecular Formula

C₃₈H₅₀N₂O₉

Molecular Weight

678.8 g/mol

InChI Key

PGVSXRHFXJOMGW-YBZGWEFGSA-N

FDA UNII

LXN6S3999X

Maropitant Citrate is a neurokinin receptor antagonist with antiemetic activity. This agent is approved for veterinary use only.

1 2D Structure

Maropitant Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

2.1.2 InChI

InChI=1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1

2.1.3 InChI Key

PGVSXRHFXJOMGW-YBZGWEFGSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

2.1.5 Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

2.2 Other Identifiers

2.2.1 UNII

LXN6S3999X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s,2s)-2-benzhydryl-n-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine Citrate Monohydrate

2. (2s,3s)-2-benzhydryl-n-(5-(tert-butyl)-2-methoxybenzyl)quinuclidin-3-amine 2-hydroxypropane-1,2,3-tricarboxylate Hydrate

3. (2s,3s)-2-benzhydryl-n-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine Citrate Monohydrate

4. 2-benzhydryl-n-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine Citrate Monohydrate

5. Maropitant

2.3.2 Depositor-Supplied Synonyms

1. 359875-09-5

2. Cerenia

3. Maropitant Citrate Hydrate

4. Maropitant Citrate [usan]

5. Cj-11,972

6. Maropitant Citrate Monohydrate

7. Lxn6s3999x

8. Cj-11972

9. Maropitant Citrate (usan)

10. (2s,3s)-2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine Citrate Hydrate

11. (2s,3s)-n-(5-(1,1-dimethylethyl)-2-methoxybenzyl)-2-(diphenylmethyl)-1-azabicyclo(2.2.2)octan-3-amine 2-hydroxy-1,2,3-propanetricarboxylate (1:1), Monohydrate

12. 1-azabicyclo(2.2.2)octan-3-amine, N-((5-(1,1-dimethylethyl)-2-methoxyphenyl)methyl)-2-(diphenylmethyl)-, (2s,3s)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), Monohydrate

13. Unii-lxn6s3999x

14. Starbld0016570

15. Schembl4184310

16. Chembl2107353

17. Dtxsid70957411

18. Ex-a3585

19. Bs-49286

20. Maropitant Citrate Monohydrate [mi]

21. D04860

22. E83993

23. Maropitant Citrate [ema Epar Veterinary]

24. (2-benzhydryl-1-aza-bicyclo(2.2.2)oct-3-yl)-(5-tert-butyl-2-methoxybenzyl)amine

25. (2s,3s)-2-benzhydryl-n-(5-tert-butyl-2-methoxybenzyl) Quinuclidin-3-amine Citrate Monohydrate

26. (2s,3s)-2-benzhydryl-n-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic Acid;hydrate

27. 2-hydroxypropane-1,2,3-tricarboxylic Acid--n-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine--water (1/1/1)

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₀N₂O₉
Molecular Weight	678.8 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	678.35163118 g/mol
Monoisotopic Mass	678.35163118 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	848
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Drug and Medication Information

4.1 Drug Indication

* Tablets:

Dogs:

- For the prevention of nausea induced by chemotherapy.

- For the prevention of vomiting induced by motion sickness.

- For the prevention and treatment of vomiting, in conjunction with Cerenia solution for injection and in combination with other supportive measures.

* Solution for injection:

Dogs:

- For the treatment and prevention of nausea induced by chemotherapy.

- For the prevention of vomiting except that induced by motion sickness.

- For the treatment of vomiting, in combination with other supportive measures.

- For the prevention of perioperative nausea and vomiting and improvement in recovery from general anaesthesia after use of the -opiate receptor agonist morphine.

Cats:

- For the prevention of vomiting and the reduction of nausea, except that induced by motion sickness.

- For the treatment of vomiting, in combination with other supportive measures.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antiemetics

Drugs used to prevent NAUSEA or VOMITING. (See all compounds classified as Antiemetics.)

5.2 ATC Code

QA04AD90