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Tirilazad

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Chemistry

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Also known as: 110101-66-1, Tirilazadmesylate, U 74006, Pnu 74006f, Tirilazad (inn), Yd064e883i

Molecular Formula

C₃₈H₅₂N₆O₂

Molecular Weight

624.9 g/mol

InChI Key

RBKASMJPSJDQKY-RBFSKHHSSA-N

FDA UNII

YD064E883I

Tirilazad has been used in trials studying the treatment of Spinal Cord Injury.

1 2D Structure

Tirilazad

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

2.1.3 InChI Key

RBKASMJPSJDQKY-RBFSKHHSSA-N

2.1.4 Canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C

2.1.5 Isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@H]1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C

2.2 Other Identifiers

2.2.1 UNII

YD064E883I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methylpregna-1,4,9(11)-triene-3,20-dione Monomethane Sulfonate

2. Freedox

3. Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methyl-, (16alpha)-, Monomethanesulfonate

4. Tirilazad Mesylate

5. Tirilazad Mesylate Hydrate

6. U 74006f

7. U-74006

8. U-74006f

9. U74006f

2.3.2 Depositor-Supplied Synonyms

1. 110101-66-1

2. Tirilazadmesylate

3. U 74006

4. Pnu 74006f

5. Tirilazad (inn)

6. Yd064e883i

7. U-74006

8. (8s,10s,13s,14s,16r,17s)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

9. Tirilazad [inn]

10. Tirilazadum

11. Tirilazad [inn:ban]

12. Tirilazadum [inn-latin]

13. Unii-yd064e883i

14. Butamiratecitrate

15. Tirilazad [mi]

16. Tirilazad [vandf]

17. Tirilazad [who-dd]

18. Schembl483318

19. Chembl1630578

20. Dtxsid30869521

21. Chebi:135853

22. Zinc43133316

23. Db13050

24. Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)erazinyl)-16-methyl-, (16alpha)-

25. Hy-132280

26. Cs-0182791

27. D08606

28. Q7809222

29. 16alpha-methyl-21-[4[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]pregna-1,4,9(11)-triene-3,20-dione

30. 16alpha-methyl-21-[4[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1piperazinyl]pregna-1,4,9(11)-triene-3,20-dione

31. 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16.alpha.-methylpregna-1,4,9(11)-triene-3,20-dione

32. Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methyl-, (16.alpha.)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₂N₆O₂
Molecular Weight	624.9 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	624.41517492 g/mol
Monoisotopic Mass	624.41517492 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1290
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antioxidants

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

Neuroprotective Agents

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids. (See all compounds classified as Neuroprotective Agents.)

4.2 ATC Code

N - Nervous system

N07 - Other nervous system drugs

N07X - Other nervous system drugs

N07XX - Other nervous system drugs

N07XX01 - Tirilazad

4.3 Metabolism/Metabolites

Tirilazad has known human metabolites that include (8S,10R,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-6-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, 17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-6-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, 17-[2-[4-[2-(3-hydroxypyrrolidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, and 17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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