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Ruzasvir

Ruzasvir

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Also known as: 1613081-64-3, Mk-8408, Lx752bd95y, Carbamic acid, n,n'-(((6s)-6-(2-cyclopropyl-5-thiazolyl)-1-fluoro-6h-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1h-imidazole-5,2-diyl-(2s)-2,1-pyrrolidinediyl((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, c,c'-dimethyl ester, Methyl n-[(2s)-1-[(2s)-2-[5-[(6s)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]-6h-indolo[1,2-c][1,3]benzoxazin-10-yl]-1h-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate, Ruzasvir [usan:inn]

Molecular Formula

C₄₉H₅₅FN₁₀O₇S

Molecular Weight

947.1 g/mol

InChI Key

AXWDHVUJXNOWCC-RAEGKSCOSA-N

FDA UNII

LX752BD95Y

Ruzasvir has been used in trials studying the treatment of Hepatitis C, Hepatitis C, Chronic, and Hepatitis C Infection.

1 2D Structure

Ruzasvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1

2.1.3 InChI Key

AXWDHVUJXNOWCC-RAEGKSCOSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C(=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)F)C9=CN=C(S9)C1CC1)NC(=O)OC

2.1.5 Isomeric SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C(=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)F)C9=CN=C(S9)C1CC1)NC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

LX752BD95Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mk-8408

2.3.2 Depositor-Supplied Synonyms

1. 1613081-64-3

2. Mk-8408

3. Lx752bd95y

4. Carbamic Acid, N,n'-(((6s)-6-(2-cyclopropyl-5-thiazolyl)-1-fluoro-6h-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1h-imidazole-5,2-diyl-(2s)-2,1-pyrrolidinediyl((1s)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,c'-dimethyl Ester

5. Methyl N-[(2s)-1-[(2s)-2-[5-[(6s)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]-6h-indolo[1,2-c][1,3]benzoxazin-10-yl]-1h-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

6. Ruzasvir [usan:inn]

7. Unii-lx752bd95y

8. Ruzasvir [usan]

9. Ruzasvir (usan/inn)

10. Ruzasvir [inn]

11. Ruzasvir [who-dd]

12. Chembl3971095

13. Schembl18268432

14. Db11713

15. J3.601.978f

16. D11217

17. Q27283234

18. Dimethyl ((2s,2's)-((2s,2's)-(((s)-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-6h-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1h-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-1,2-diyl))dicarbamate

2.4 Create Date

2015-10-16

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₅₅FN₁₀O₇S
Molecular Weight	947.1 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Exact Mass	946.39599347 g/mol
Monoisotopic Mass	946.39599347 g/mol
Topological Polar Surface Area	230 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1840
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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.)