Ledipasvir

CAT: 0013-GTR19160846-07Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19160846-07Size:100 mg

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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 Number	1256388-51-8
PubChem CID	67505836
IUPAC Name	methyl 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 Formula	C49H54F2N8O6
Molecular Weight	889.0
XLogP	7.4
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Heavy Atom Count	65
Formal Charge	0
Complexity	1820

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

CAS: 1256388-51-8

CID: 67505836

Formula: C49H54F2N8O6

MW: 889.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	889.0
XLogP3	7.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	888.41343780
Monoisotopic Mass	888.41343780
Topological Polar Surface Area	175 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1820
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
A3546-5	Ledipasvir
HY-15602D	Ledipasvir (diacetone)
TRC-L320105-50MG	Ledipasvir Impurity A
TRC-L320102-25MG	Ledipasvir-d6
PC110123	Ledipasvir Intermediate
C10139	Ledipasvir acetone
C12792-5mg	Ledipasvir (GS5885)
CS-O-13775	Ledipasvir D16
CKC65548-01	Ledipasvir diacetone
T4203-01	Ledipasvir (acetone)

Ledipasvir

Chemical Information

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