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Posenacaftor

Posenacaftor

Synopsis, Chemistry

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2 Drug(s) in Development

2 Drug(s) in Development

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Also known as: Posenacaftor [usan], Bn5ut8i0t9, Pti-801, 2095064-05-2, Posenacaftor (usan), Posenacaftor [inn]

Molecular Formula

C₂₇H₂₇NO₅

Molecular Weight

445.5 g/mol

InChI Key

QUDOHCFOJCNKPK-QGZVFWFLSA-N

FDA UNII

BN5UT8I0T9

PTI-801 represents a new class of drugs to treat pain. PTI-801 can minimize the opioid tolerance, dependence or addiction that is often associated with repeat use of oxycodone. It is a combination of oxycodone with ultralow-dose naltrexone, an opioid antagonist.

1 2D Structure

Posenacaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylic acid

2.1.2 InChI

InChI=1S/C27H27NO5/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30)/t17-/m1/s1

2.1.3 InChI Key

QUDOHCFOJCNKPK-QGZVFWFLSA-N

2.1.4 Canonical SMILES

CC1=C2C(=C(C=C1)OC(C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)O

2.1.5 Isomeric SMILES

CC1=C2C(=C(C=C1)O[C@H](C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

BN5UT8I0T9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Posenacaftor [usan]

2. Bn5ut8i0t9

3. Pti-801

4. 2095064-05-2

5. Posenacaftor (usan)

6. Posenacaftor [inn]

7. Unii-bn5ut8i0t9

8. Posenacaftor [who-dd]

9. Chembl4594274

10. Schembl18736773

11. Glxc-25544

12. Who 11276

13. Hy-109187

14. Cs-0116460

15. D11683

16. (r)-8-methyl-2-(3-methylbenzofuran-2-yl)-5-(1-(tetrahydro-2h-pyran-4- Yl)ethoxy)quinoline-4-carboxylate

17. 4-quinolinecarboxylic Acid, 8-methyl-2-(3-methyl-2-benzofuranyl)-5-((1r)-1-(tetrahydro-2h-pyran-4-yl)ethoxy)

18. 4-quinolinecarboxylic Acid, 8-methyl-2-(3-methyl-2-benzofuranyl)-5-((1r)-1-(tetrahydro-2h-pyran-4-yl)ethoxy)-

19. 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1r)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylic Acid

20. 8-methyl-2-(3-methylbenzofuran-2-yl)-5-((1r)-1-(oxan-4-yl)ethoxy)quinoline-4-carboxylic Acid

2.4 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₇NO₅
Molecular Weight	445.5 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	445.18892296 g/mol
Monoisotopic Mass	445.18892296 g/mol
Topological Polar Surface Area	81.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	681
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

Investigated for use/treatment in addictions, osteoarthritis, and pain (acute or chronic).

5 Pharmacology and Biochemistry

5.1 Mechanism of Action

PTI-801 is a novel form of oxycodone that minimizes the abuse and drug dependence that is often associated with oxycodone and other narcotic painkillers. The goal of developing PTI-801 is to ensure the safety of patients who have a legitimate medical need to treat severe chronic pain with a narcotic painkiller, and to protect the public from the consequences of abuse.