Details of the Drug

General Information of Drug (ID: DMG0H8K)

Drug Name

Bictegravir, emtricitabine and tenofovir alafenamide

Synonyms

S900007760; Bictegravir mixture with emtricitabine and tenofovir alafenamide

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Approved	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1173.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

17

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

24

Chemical Identifiers

Formula: C50H57F4N12O13PS
IUPAC Name: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
Canonical SMILES: C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F.C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F
InChI: InChI=1S/C21H18F3N3O5.C21H29N6O5P.C8H10FN3O3S/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28;1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30);5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1,5-6,13H,2-3H2,(H2,10,11,14)/t10-,11+,16+;15-,16+,33+;5-,6+/m010/s1
InChIKey: GMIGIKGMWTUBHA-UKQLQXPXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Integrase (HIV IN)	TT5FH9Y	POL_HV1B1	Inhibitor	[1]
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.