pibrentasvir   Click here for help

GtoPdb Ligand ID: 11268

Synonyms: ABT-530 | ABT530 | Mavyret® (glecaprevir + pibrentasvir)
Approved drug
pibrentasvir is an approved drug (EMA & FDA (2017))
Compound class: Synthetic organic
Comment: Pibrentasvir is an oral, direct-acting inhibitor of hepatitis C virus (HCV) non-structural protein 5A (NS5A) replication complex. It targets viral RNA replication and viron assembly.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 4
Rotatable bonds 21
Topological polar surface area 199.58
Molecular weight 1112.49
XLogP 8.2
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical 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
Isomeric 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
InChI InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1
InChI Key VJYSBPDEJWLKKJ-NLIMODCCSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (2017))
WHO Essential Medicine WHO Essential Medicines List (EML) (22nd List, 2021). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
International Nonproprietary Names Click here for help
INN number INN
10260 pibrentasvir
Synonyms Click here for help
ABT-530 | ABT530 | Mavyret® (glecaprevir + pibrentasvir)
Database Links Click here for help
CAS Registry No. 1353900-92-1 (source: PubChem)
ChEMBL Ligand CHEMBL3545123
DrugBank Ligand DB13878
DrugCentral Ligand 5244
GtoPdb PubChem SID 434321703
PubChem CID 58031952
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Search UniChem for chemicals with the same backbone VJYSBPDEJWLKKJ