Name: Name:Pibrentasvir
Brand: AABLOCKS
SKU: AA01E6J6
Rating: 90 (10 reviews)

Technical Information

Catalog Number: AA01E6J6

Chemical Name: Pibrentasvir

CAS Number: 1353900-92-1

Molecular Formula: C57H65F5N10O8

Molecular Weight: 1113.1802

MDL Number: MFCD30747902

SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]c2c(n1)cc(c(c2)[C@H]1CC[C@@H](N1c1cc(F)c(c(c1)F)N1CCC(CC1)c1ccc(cc1)F)c1cc2[nH]c(nc2cc1F)[C@@H]1CCCN1C(=O)[C@H]([C@H](OC)C)NC(=O)OC)F)[C@H](OC)C

Properties

Complexity: 2000

Covalently-Bonded Unit Count: 1

Defined Atom Stereocenter Count: 8

Defined Bond Stereocenter Count: 0

Formal Charge: 0

Heavy Atom Count: 80

Hydrogen Bond Acceptor Count: 17

Hydrogen Bond Donor Count: 4

Isotope Atom Count: 0

Rotatable Bond Count: 17

Undefined Atom Stereocenter Count: 0

Undefined Bond Stereocenter Count: 0

XLogP3: 7.4

Downstream Synthesis Route

1292836-16-8

1353900-92-1

[1]Wagner,Rolf;Randolph,JohnT.;Patel,SachinV.;Nelson,Lissa;Matulenko,MarkA.;Keddy,Ryan;Pratt,JohnK.;Liu,Dachun;Krueger,A.Chris;Donner,PamelaL.;Hutchinson,DouglasK.;Flentge,Charles;Betebenner,David;Rockway,Todd;Maring,ClarenceJ.;Ng,TeresaI.;Krishnan,Preethi;Pilot-Matias,Tami;Collins,Christine;Panchal,Neeta;Reisch,Thomas;Dekhtyar,Tatyana;Mondal,Rubina;Stolarik,DeanneF.;Gao,Yi;Gao,Wenqing;Beno,DavidA.;Kati,WarrenM.[JournalofMedicinalChemistry,2018,vol.61,#9,p.4052-4066]

[2]Wagner,Rolf;Randolph,JohnT.;Patel,SachinV.;Nelson,Lissa;Matulenko,MarkA.;Keddy,Ryan;Pratt,JohnK.;Liu,Dachun;Krueger,A.Chris;Donner,PamelaL.;Hutchinson,DouglasK.;Flentge,Charles;Betebenner,David;Rockway,Todd;Maring,ClarenceJ.;Ng,TeresaI.;Krishnan,Preethi;Pilot-Matias,Tami;Collins,Christine;Panchal,Neeta;Reisch,Thomas;Dekhtyar,Tatyana;Mondal,Rubina;Stolarik,DeanneF.;Gao,Yi;Gao,Wenqing;Beno,DavidA.;Kati,WarrenM.[JournalofMedicinalChemistry,2018,vol.61,#9,p.4052-4066]

40224-39-3

1353900-92-1

(S)-(5-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)-5-(5-fluoro-2-((S)-1-((25,3R)-3-methoxy-2-((methoxycarbonyl)amino)butanoyl)pyrrolidin-2-yl)-1H-benzodimidazol-6-yl)pyrrolidin-2-yl)-6-fluoro-2-((S)-1-((2S,3R)-3-methoxy-2-((methoxycarbonyl)amino)butanoyl)pyrrolidin-2-yl)-1H-benzodimidazol-1-yl)methyl-2-((tert-butoxycarbonyl)amino)-3-methylbutanoate

(2S,2’S)-((S,S,R)-5,5‘-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis(6-fluoro-2-((S)-1-((2S,3R)-3-methoxy-2-((methoxycarbonyl)amino)butanoyl)pyrrolidin-2-yl)-1H-benzodimidazole-5,1-diyl))bis(methylene)bis(2-((tert-butoxycarbonyl)amino)-3-methylbutanoate)

(S)-(5-((2R,5R)-5-(1-((((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanoyl)oxy)methyl)-5-fluoro-2-((S)-1-((2S,3R)-3-methoxy-2-((methoxycarbonyl)amino)butanoyl)pyrrolidin-2-yl)-1H-benzodimidazol-6-yl)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidin-2-yl)-6-fluoro-2-((S)-1-((2S,3R)-3-methoxy-2-((methoxycarbonyl)amino)butanoyl)pyrrolidin-2-yl)-1H-benzodimidazol-1-yl)methyl-2-((tert-butoxycarbonyl)amino)-3-methylbutanoate

[1]Patent:WO2018/93717,2018,A1.Locationinpatent:Paragraph0079;0081;0083

24424-99-5

1353900-92-1

2641244-17-7

[1]DeGoey,DavidA.;Greszler,StephenN.;Hartung,John;Ji,Jianguo;Klix,RussellC.;Randolph,JohnT.;Shelat,BhadraH.;Voight,EricA.;Waters,JanE.[ChemicalScience,2021,vol.12,#29,p.10076-10082]

Literature fold

Title: In Vitro Antiviral Activity and Resistance Profile of the Next-Generation Hepatitis C Virus NS5A Inhibitor Pibrentasvir.

Journal: Antimicrobial agents and chemotherapy20170501

Title: Interaction of hepatitis C virus nonstructural protein 5A with core protein is critical for the production of infectious virus particles.

Journal: Journal of virology20080801

1353900-92-1 | Pibrentasvir