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Ledipasvir

CAT: 0013-GTR19160846-01Size: 1 gDry Ice: NoHazardous: No
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Description
Ledipasvir, also known as GS-5885; is an inhibitor of the hepatitis C virus NS5A protein and is a drug for the treatment of hepatitis C that was developed by Gilead Sciences. On October 10, 2014 the FDA approved the combination product ledipasvir 90 mg/sofosbuvir 400 mg (trade name Harvoni) . The ledipasvir/sofosbuvir combination is a direct-acting antiviral agent that interferes with HCV replication and can be used to treat patients with genotypes 1a or 1b without PEG-interferon or ribavirin.
CAS Number
1256388-51-8
Product Name Alternative
GS5885 | GS-5885 | GS 5885 | Ledipasvir
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO : 50 mg/mL. 56.24 mM; H2O : < 0.1 mg/mL
Smiles
O=C (OC) N[C@H] (C (=O) N1[C@H] (c2ncc (c3cc4C (F) (F) c5c (ccc (c6ccc7nc ([C@H]8N (C (=O) [C@@H] (NC (=O) OC) C (C) C) [C@@H]9CC[C@H]8C9) [nH]c7c6) c5) c4cc3) [nH]2) CC2 (C1) CC2) C (C) C
Molecular Formula
C49H54F2N8O6
Molecular Weight
889
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Methyl N-[ (2S) -1-[ (6S) -6-[5-[9,9-Difluoro-7-[2-[ (1S,2S,4R) -3-[ (2S) -2- (methoxycarbonylamino) -3-methylbutanoyl]-3-azabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Chemical Information

Ledipasvir

Ledipasvir is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a member of benzimidazoles, a carbamate ester, a member of fluorenes, a member of imidazoles, an azaspiro compound, a bridged compound, an organofluorine compound, a carboxamide, a N-acylpyrrolidine and a L-valine derivative.

CAS Number1256388-51-8
PubChem CID67505836
IUPAC Namemethyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC49H54F2N8O6
Molecular Weight889.0
XLogP7.4
Topological Polar Surface Area175
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count65
Formal Charge0
Complexity1820
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
InChI
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
InChIKey
VRTWBAAJJOHBQU-KMWAZVGDSA-N
Chemical Structure
2D Structure
2D structure of Ledipasvir
CAS: 1256388-51-8
CID: 67505836
Formula: C49H54F2N8O6
MW: 889.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight889.0
XLogP37.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass888.41343780
Monoisotopic Mass888.41343780
Topological Polar Surface Area175 Ų
Heavy Atom Count65
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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