Cabotegravir
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
Molecular Identity
Cabotegravir
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID: 54713659
Cabotegravir is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is a secondary carboxamide, an organic heterotricyclic compound, a monocarboxylic acid amide and a difluorobenzene. It is a conjugate acid of a cabotegravir(1-).
2D Structure
Properties
C19H17F2N3O5
Molecular Formula
405.40
Molecular Weight
g/mol
405.1136
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
99.2
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
814
Complexity
SMILES
Canonical SMILES
SMILES: CC1COC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OIsomeric SMILES
SMILES: C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OSynonyms(20)
Cabotegravir1051375-10-0GSK744GSK1265744AApretudeGSK744 LAPGSK744 LAcabotegravirumGSK-1265744AS-265744GSK 744S/GSK1265744HMH0132Z1QCHEBI:172944CABENUVA COMPONENT CABOTEGRAVIR
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cabotegravir
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