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    Balovaptan

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 60,465Xls

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    2D Structure
    Also known as: 1228088-30-9, Rg7314, Ro5285119, Balovaptan [inn], Balovaptan [usan], Rax5d5agv6
    Molecular Formula
    C22H24ClN5O
    Molecular Weight
    409.9  g/mol
    InChI Key
    GMPZPHGHNDMRKL-UHFFFAOYSA-N
    FDA UNII
    RAX5D5AGV6
    Balovaptan is under investigation in clinical trial NCT01793441 (A Study of RG7314 to Investigate Efficacy and Safety in Individuals With Autism Spectrum Disorders (ASD)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
    2.1.2 InChI
    InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
    2.1.3 InChI Key
    GMPZPHGHNDMRKL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CC2=C(C=CC(=C2)Cl)N3C(=NN=C3C4CCC(CC4)OC5=CC=CC=N5)C1
    2.2 Other Identifiers
    2.2.1 UNII
    RAX5D5AGV6
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-5,6-dihydro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-

    2. 8-chloro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-5,6-dihydro-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine

    2.3.2 Depositor-Supplied Synonyms

    1. 1228088-30-9

    2. Rg7314

    3. Ro5285119

    4. Balovaptan [inn]

    5. Balovaptan [usan]

    6. Rax5d5agv6

    7. Rg-7314

    8. Ro-5285119

    9. 8-chloro-5-methyl-1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

    10. 4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-5,6-dihydro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-

    11. 8-chloro-5-methyl-1-{trans-4-[(pyridin-2-yl)oxy]cyclohexyl}-5,6-dihydro-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

    12. Balovaptan (usan/inn)

    13. Balovaptan [usan:inn]

    14. Unii-rax5d5agv6

    15. Balovaptan [who-dd]

    16. Schembl2471320

    17. Schembl3329710

    18. Schembl3332136

    19. Chembl4297183

    20. Gtpl10615

    21. Dtxsid101107286

    22. Bdbm50546439

    23. Akos037648594

    24. Compound 1 [pmid: 31951127]

    25. Db14823

    26. Sb19643

    27. Bs-14780

    28. Hy-109024

    29. Cs-0030526

    30. D11476

    31. D80511

    32. 12-chloro-8-methyl-3-[(1r,4r)-4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0(2),]tetradeca-1(10),3,5,11,13-pentaene

    33. 8-chloro-5,6-dihydro-5-methyl-1-[trans-4-(2-pyridinyloxy)cyclohexyl]-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

    34. 8-chloro-5-methyl-1-(trans-4-(2-pyridinyloxy)cyclohexyl)-5,6-dihydro-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine

    35. 8-chloro-5-methyl-1-(trans-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 409.9 g/mol
    Molecular Formula C22H24ClN5O
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass409.1669381 g/mol
    Monoisotopic Mass409.1669381 g/mol
    Topological Polar Surface Area56.1 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity545
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of autism spectrum disorder

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antidiuretic Hormone Receptor Antagonists

    Endogenous compounds and drugs that inhibit or block the activity of ANTIDUIRETIC HORMONE RECEPTORS. (See all compounds classified as Antidiuretic Hormone Receptor Antagonists.)