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    Odalasvir

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    2D Structure
    Also known as: 1415119-52-6, Ovr52k7bdw, Odalasvir (ach-3102), Ach-3102, Ach-0143102, Carbamic acid, n,n'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1h-benzimidazole-6,2-diyl((2s,3as,7as)-octahydro-1h-indole-2,1-diyl)((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, c,c'-dimethyl ester
    Molecular Formula
    C60H72N8O6
    Molecular Weight
    1001.3  g/mol
    InChI Key
    LSYBRGMTRKJATA-IVEWBXRVSA-N
    FDA UNII
    OVR52K7BDW
    Odalasvir has been used in trials studying the treatment of Hepatitis C, Chronic and Chronic Hepatitis C Infection.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1
    2.1.3 InChI Key
    LSYBRGMTRKJATA-IVEWBXRVSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)N1C2CCCCC2CC1C3=NC4=C(N3)C=C(C=C4)C5=C6CCC7=CC(=C(CCC(=C5)C=C6)C=C7)C8=CC9=C(C=C8)N=C(N9)C1CC2CCCCC2N1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C3=NC4=C(N3)C=C(C=C4)C5=C6CCC7=CC(=C(CCC(=C5)C=C6)C=C7)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    OVR52K7BDW
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ach-3102

    2.3.2 Depositor-Supplied Synonyms

    1. 1415119-52-6

    2. Ovr52k7bdw

    3. Odalasvir (ach-3102)

    4. Ach-3102

    5. Ach-0143102

    6. Carbamic Acid, N,n'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1h-benzimidazole-6,2-diyl((2s,3as,7as)-octahydro-1h-indole-2,1-diyl)((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,c'-dimethyl Ester

    7. Dimethyl N,n'-(1,4(1,4)-dibenzenacyclohexaphane-12,42-diylbis(1hbenzimidazole-5,2-diyl((2s,3as,7as)-octahydro-1h-indole-2,1-diyl)((2s)-3-methyl-1-oxobutan-1,2-diyl)))biscarbamate

    8. Dimethyl ((2s,2's)-((2s,2's,3as,3a's,7as,7a's)-(1,4(1,4)-dibenzenacyclohexaphane-12,43-diylbis(1h-benzo[d]imidazole-6,2-diyl))bis(octahydro-1h-indole-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate

    9. Methyl N-[(2s)-1-[(2s,3as,7as)-2-[6-[11-[2-[(2s,3as,7as)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3h-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1h-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

    10. Odalasvir [usan:inn]

    11. Unii-ovr52k7bdw

    12. Odalasvir [inn]

    13. Odalasvir [usan]

    14. Odalasvir [who-dd]

    15. Chembl3544977

    16. Schembl14122808

    17. Schembl18685009

    18. Schembl19236067

    19. Dtxsid401032258

    20. Db13041

    21. Q4650666

    2.4 Create Date
    2013-06-10
    3 Chemical and Physical Properties
    Molecular Weight 1001.3 g/mol
    Molecular Formula C60H72N8O6
    XLogP311.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count12
    Exact Mass1000.55748205 g/mol
    Monoisotopic Mass1000.55748205 g/mol
    Topological Polar Surface Area175 Ų
    Heavy Atom Count74
    Formal Charge0
    Complexity1840
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    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

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)