lenacapavir   Click here for help

GtoPdb Ligand ID: 11446

Synonyms: GS-6207 | GS6207 | Sunlenca®
Approved drug PDB Ligand
lenacapavir is an approved drug (EMA & FDA (2022))
Compound class: Synthetic organic
Comment: Lenacapavir (GS-6207) is a novel long-acting anti-HIV lead that binds to the virus' at a conserved interface between capsid protein monomers [2]. This mechanism disrupts early and late phases of the viral replication cycle [1] [3]. PDB entry 6V2F shows the crystal structure of lenacapavir-bound HIV capsid hexamer.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 174.7
Molecular weight 967.14
XLogP 8.17
No. Lipinski's rules broken 2
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Canonical SMILES O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F
Isomeric SMILES O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F
InChI InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (2022))
International Nonproprietary Names Click here for help
INN number INN
11108 lenacapavir
Synonyms Click here for help
GS-6207 | GS6207 | Sunlenca®
Database Links Click here for help
CAS Registry No. 2189684-44-2 (source: WHO INN record)
GtoPdb PubChem SID 440816815
PubChem CID 133082658
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