Dolutegravir
Antiretroviral drug used for the treatment of HIV-1 infection. It inhibits HIV integrase by binding to its active site and blocking the strand-transfer step of viral DNA integration into the host genome, thereby inhibiting HIV replication
CAS Number: 1051375-16-6
Molecular Mass: 419.4 g/mol
Formula: C20H19F2N3O5
Smiles: O=C(NCC1=CC=C(F)C=C1F)C2=CN3C(C(=O)N4C(OCCC4C)C3)=C(O)C2=O
Synonymes:
Dolutegravir, 2H-Pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, N-[(2,4-difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-, (4R,12aS)-, (4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide, GSK 1349572, S/GSK1349572, Dolutegravir, Tivicay, Soltegravir, (4R,9aS)-5-Hydroxy-4-methyl-6,10-dioxo-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-7-carboxylic acid 2,4-difluoro-benylamide
Bioactivity: HIV integrase strand transfer inhibitor (INSTI); antiretroviral agent
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 1144.0950 |
| PMI2 | 9658.9373 |
| PMI3 | 10329.8196 |
| NPR1 | 0.1108 |
| NPR2 | 0.9351 |
| RadiusOfGyration | 5.0195 |
| InertialShapeFactor | 0.0008 |
| Eccentricity | 0.9938 |
| Asphericity | 0.7046 |
| SpherocityIndex | 0.1065 |
| PBF | 0.7739 |