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    Tirilazad

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 624.9 g/mol
    Molecular Formula C38H52N6O2
    XLogP35.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass624.41517492 g/mol
    Monoisotopic Mass624.41517492 g/mol
    Topological Polar Surface Area72.9 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1290
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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