Ledipasvir acetone

Category	HCV Protease
CAS	1441674-54-9
Description	Ledipasvir is an inhibitor of hepatitis C virus NS5A.

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Product Information

Synonyms	GS 5885 acetone; GS5885 acetone; GS-5885 acetone; methyl ((S)-1-((S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((methoxycarbonyl)-L-valyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1H-benzo[d]imidazol-6-yl)-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptan-5-yl)-3-methyl-1-oxobutan-2-yl)carbamate compound with propan-2-one (1:1)
Molecular Weight	947.08
Molecular Formula	C52H60F2N8O7
Canonical SMILES	CC(C)C(C(=O)N1CC2(CC2)CC1C3=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)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C
InChI	InChI=1S/C49H54F2N8O6.C3H6O/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;1-3(2)4/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);1-2H3/t29-,30+,38-,39-,40-,41-;/m0./s1
InChIKey	FJPWYOHJVGOKNZ-NDANSHMASA-N
Purity	>98%
Solubility	In Vitro: DMSO : 110 mg/mL(116.15 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: 2.75 mg/mL (2.90 mM); Suspended solution; Need ultrasonic 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: 2.75 mg/mL (2.90 mM); Suspended solution; Need ultrasonic 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.75 mg/mL (2.90 mM); Clear solution
Appearance	Off-white to yellow (Solid)
Storage	4°C, protect from light * In solvent : -80°C, 6 months -20°C, 1 month (protect from light)
Complexity	1850
Exact Mass	946.45530261
In Vitro	Ledipasvir acetone is considered the active ingredient, which is converted to Ledipasvir spray-dried dispersion, an amorphous free base.
PSA	191.71000
Target	HCV