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Odalasvir

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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Odalasvir

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 Formula	C₆₀H₇₂N₈O₆
Molecular Weight	1001.3 g/mol
XLogP3	11.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	1000.55748205 g/mol
Monoisotopic Mass	1000.55748205 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	1840
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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

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.)

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