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CHEMISTRY
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2 Drugs in Development

2 Drugs in Development

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Chemistry

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Also known as: (+)-sj733, 1424799-20-1, Sj-733, Sj733, Vt3a7na96k, (3s,4s)-n-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

Molecular Formula

C₂₄H₁₆F₄N₄O₂

Molecular Weight

468.4 g/mol

InChI Key

VKCPFWKTFZAOTO-LEWJYISDSA-N

FDA UNII

VT3A7NA96K

SJ-733 has been used in trials studying Malaria.

1 2D Structure

SJ733

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4S)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

2.1.2 InChI

InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1

2.1.3 InChI Key

VKCPFWKTFZAOTO-LEWJYISDSA-N

2.2 Other Identifiers

2.2.1 UNII

VT3A7NA96K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sj733

2.3.2 Depositor-Supplied Synonyms

1. (+)-sj733

2. 1424799-20-1

3. Sj-733

4. Sj733

5. Vt3a7na96k

6. (3s,4s)-n-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

7. (3s,4s)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoro-ethyl)-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic Acid (3-cyano-4-fluoro-phenyl)-amide

8. (3s,4s)-n-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

9. Gtpl9723

10. Chembl4207489

11. Schembl14871903

12. Vkcpfwktfzaoto-lewjyisdsa-n

13. Akos040742855

14. Cs-8066

15. Db12659

16. Da-48587

17. Hy-19556

18. Ms-28639

19. Ns00073436

20. (+)-sj557733

21. G15923

22. (+)-sj000557733

23. En300-22861442

24. Q27292006

25. (3s,4s)-n-(3-cyano-4-fluorophenyl)-1-oxo-3-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₁₆F₄N₄O₂
Molecular Weight	468.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	86.1
Heavy Atom Count	34
Formal Charge	0
Complexity	813
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	1