cabotegravir   Click here for help

GtoPdb Ligand ID: 11386

Synonyms: CAB | Cabenuva® (cabotegravir + rilpivirine) | GSK-1265744 | GSK1265744 | GSK744 | Vocabria®
Approved drug
cabotegravir is an approved drug (EMA (2020), FDA (2021))
Compound class: Synthetic organic
Comment: Cabotegravir (GSK1265744, CAB) is a long-acting HIV integrase inhibitor. It is structurally related to dolutegravir.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 100.87
Molecular weight 405.11
XLogP 3.72
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)O)C
Isomeric SMILES Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)O)C
InChI InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2020), FDA (2021))
International Nonproprietary Names Click here for help
INN number INN
9903 cabotegravir
Synonyms Click here for help
CAB | Cabenuva® (cabotegravir + rilpivirine) | GSK-1265744 | GSK1265744 | GSK744 | Vocabria®
Database Links Click here for help
BindingDB Ligand 50492496
CAS Registry No. 1051375-10-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL2403238
DrugBank Ligand DB11751
GtoPdb PubChem SID 440816755
PubChem CID 54713659
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