Ledipasvir acetone - ≥98% , CAS No.1441674-54-9

CAS: 1441674-54-9 Cat. No.: L413102 Summenformel: C₅₂H₆₀F₂N₈O₇ Molekulargewicht: 947.08 PubChem CID: 78357793

GRADE & PURITY ≥98%

Synonyms

AKOS030524068 | I11799 | Ledipasvir acetone | UNII-3J78ET35HX | EX-A1089 | Ledipasvir acetonate (JAN) | Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Ledipasvir acetone Ledipasvir (GS-5885) acetone is the active ingredient of Ledipasvir. Ledipasvir is a potent, oral active inhibitor of the hepatitis C virus (HCV) NS5A with EC50 of 31 pM and 4 pM against GT1a and GT1b replicon, respectively.

Targets

GT1b replicon (Cell-free assay); GT1a replicon (Cell-free assay) 4 pM(EC50); 31 pM(EC50)

Specifications

Synonyme

AKOS030524068 | I11799 | Ledipasvir acetone | UNII-3J78ET35HX | EX-A1089 | Ledipasvir acetonate (JAN) | Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-y

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Ledipasvir (GS-5885) acetone is the active ingredient of Ledipasvir. Ledipasvir is a potent, oral active inhibitor of the hepatitis C virus (HCV) NS5A with EC50 of 31 pM and 4 pM against GT1a and GT1b replicon, respectively.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

• ALogP: 7.075
• HBD-Zahl: 4
• Rotationsfähige Bindung: 12

Namen und Kennungen

• Pubchem Sid: 504772433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772433
• Kanonisches Lächeln: 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
• 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;propan-2-one
• InChIKey: FJPWYOHJVGOKNZ-NDANSHMASA-N
• 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
• Isomere 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.CC(=O)C
• PubChem CID: 78357793
• Molekulargewicht: 947.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Valine and derivatives Alpha amino acid amides Benzimidazoles N-acylpiperidines N-acylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Methylcarbamates Ketones Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organofluorides Organic oxides
• Molecular Framework: Not available
• Substituents: Fluorene - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acyl-piperidine - Benzimidazole - N-acylpyrrolidine - Piperidine - Azole - Heteroaromatic compound - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Imidazole - Methylcarbamate - Carboxamide group - Ketone - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 100 mg/mL (105.58 mM); Ethanol: 100 mg/mL (105.58 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 100
• DMSO (mM) Maximale Löslichkeit: 105.587701144571
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 947.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 946.455 Da
• Monoisotopic Mass: 946.455 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 69
• Formal Charge: 0
• Complexity: 1850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3