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CAS 1044676-63-2

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Also known as: Vildagliptin, 274901-16-5, (2s)-1-((3-hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile, (2s)-1-[2-[[(5s,7r)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile, 1044676-63-2, Chembl319819

Molecular Formula

C₁₇H₂₅N₃O₂

Molecular Weight

303.4 g/mol

InChI Key

SYOKIDBDQMKNDQ-HHUWHTLVSA-N

A pyrrolidine-carbonitrile derivative and potent inhibitor of DIPEPTIDYL PEPTIDASE 4 that is used in the treatment of TYPE 2 DIABETES MELLITUS.

1 2D Structure

CAS 1044676-63-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

2.1.2 InChI

InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1

2.1.3 InChI Key

SYOKIDBDQMKNDQ-HHUWHTLVSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

2.1.5 Isomeric SMILES

C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C#N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (2s)-(((3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile

2. Galvus

3. Nvp Laf237

4. Nvp-laf237

5. Vildagliptin

2.2.2 Depositor-Supplied Synonyms

1. Vildagliptin

2. 274901-16-5

3. (2s)-1-((3-hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile

4. (2s)-1-[2-[[(5s,7r)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

5. 1044676-63-2

6. Chembl319819

7. Chembl3084811

8. Schembl10031674

9. Schembl16153676

10. Schembl16155482

11. (s)-1-(2-(((1r,3r,5r,7s)-3-hydroxyadamantan-1-yl)amino)acetyl)pyrrolidine-2-carbonitrile

12. Laf237;nvp-laf 237

13. Bdbm123776

14. Zinc3976077

15. Bdbm50129889

16. Fd6071

17. Mfcd08275142

18. Akos015924571

19. Zinc100013465

20. Zinc100492199

21. Bs-1016

22. 901v165

23. Q-101364

24. Q27462467

25. 1-[2-(3-hydroxy-adamantan-1-ylamino)-acetyl]-pyrrolidine-2-carbonitrile

26. (s)-1-(((1r,3r,5r,7s)-3-hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile

27. (2s)-1-(2-{[(1r,3s,5r,7s)-3-hydroxyadamantan-1- Yl]amino}acetyl)pyrrolidine-2-carbonitrile (11)

28. (2s)-1-{n-[(1r,3s,5r,7s)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]glycyl}pyrrolidine-2-carbonitrile

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₅N₃O₂
Molecular Weight	303.4 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	303.19467705 g/mol
Monoisotopic Mass	303.19467705 g/mol
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	523
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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

Vildagliptin is indicated as an adjunct to diet and exercise to improve glycaemic control in adults with type 2 diabetes mellitus:

as monotherapy in patients in whom metformin is inappropriate due to contraindications or intolerance. in combination with other medicinal products for the treatment of diabetes, including insulin, when these do not provide adequate glycaemic control

Vildagliptin is indicated as an adjunct to diet and exercise to improve glycaemic control in adults with type 2 diabetes mellitus:

- as monotherapy in patients in whom metformin is inappropriate due to contraindications or intolerance.

- in combination with other medicinal products for the treatment of diabetes, including insulin, when these do not provide adequate glycaemic control (see sections 4. 4, 4. 5 and 5. 1 for available data on different combinations).

Vildagliptin is indicated as an adjunct to diet and exercise to improve glycaemic control in adults with type 2 diabetes mellitus:

- as monotherapy in patients in whom metformin is inappropriate due to contraindications or intolerance.

Treatment of type II diabetes mellitus

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Dipeptidyl-Peptidase IV Inhibitors

Compounds that suppress the degradation of INCRETINS by blocking the action of DIPEPTIDYL-PEPTIDASE IV. This helps to correct the defective INSULIN and GLUCAGON secretion characteristic of TYPE 2 DIABETES MELLITUS by stimulating insulin secretion and suppressing glucagon release. (See all compounds classified as Dipeptidyl-Peptidase IV Inhibitors.)

Hypoglycemic Agents

Substances which lower blood glucose levels. (See all compounds classified as Hypoglycemic Agents.)

5.2 ATC Code

A10BH02

A - Alimentary tract and metabolism

A10 - Drugs used in diabetes

A10B - Blood glucose lowering drugs, excl. insulins

A10BH - Dipeptidyl peptidase 4 (dpp-4) inhibitors

A10BH02 - Vildagliptin

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