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Also known as: Dirocaftor [usan], Pti-808, 2g3t6m1as9, Dirocaftor (usan), 2137932-23-9, 3-quinolinecarboxamide, 1,4-dihydro-n-(5-hydroxy-2,4-bis(trimethylsilyl)phenyl)-4-oxo-

Molecular Formula

C₂₂H₂₈N₂O₃Si₂

Molecular Weight

424.6 g/mol

InChI Key

TYQIFWXBQYAKCR-UHFFFAOYSA-N

FDA UNII

2G3T6M1AS9

Dirocaftor is under investigation in clinical trial NCT03251092 (Study Designed to Assess the Safety, Tolerability and PK of PTI-808 in Healthy Volunteers and in Adults With Cystic Fibrosis).

1 2D Structure

Dirocaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C22H28N2O3Si2/c1-28(2,3)19-12-20(29(4,5)6)18(25)11-17(19)24-22(27)15-13-23-16-10-8-7-9-14(16)21(15)26/h7-13,25H,1-6H3,(H,23,26)(H,24,27)

2.1.3 InChI Key

TYQIFWXBQYAKCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C[Si](C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)[Si](C)(C)C

2.2 Other Identifiers

2.2.1 UNII

2G3T6M1AS9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Dirocaftor [usan]

2. Pti-808

3. 2g3t6m1as9

4. Dirocaftor (usan)

5. 2137932-23-9

6. 3-quinolinecarboxamide, 1,4-dihydro-n-(5-hydroxy-2,4-bis(trimethylsilyl)phenyl)-4-oxo-

7. N-(5-hydroxy-2,4-bis(trimethylsilyl)phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

8. Dirocaftor [inn]

9. Unii-2g3t6m1as9

10. Chembl4594297

11. Who 11355

12. Hy-137437

13. Cs-0138638

14. D11781

15. N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1h-quinoline-3-carboxamide

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈N₂O₃Si₂
Molecular Weight	424.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	424.16384583 g/mol
Monoisotopic Mass	424.16384583 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1