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Chemistry

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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
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 Weight 947.1 g/mol
Molecular Formula C49H55FN10O7S
XLogP36.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass946.39599347 g/mol
Monoisotopic Mass946.39599347 g/mol
Topological Polar Surface Area230 Ų
Heavy Atom Count68
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count5
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.)


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