KLQ

Bictegravir

Created:2019-06-06
Last modified:  2020-02-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count54
Aromatic Bond Count6
2D diagram of KLQ

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Chemical Component Summary

NameBictegravir
FormulaC21 H18 F3 N3 O5
Molecular Weight449.38
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC1=C2N(C[CH]3O[CH]4CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
SMILESOpenEye OEToolkits2.0.7c1c(cc(c(c1F)CNC(=O)C2=CN3CC4N(C5CCC(C5)O4)C(=O)C3=C(C2=O)O)F)F
Canonical SMILESCACTVS3.385 OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@H](C5)O4)C(=O)C3=C(C2=O)O)F)F
InChIInChI1.03 InChI=1S/C21H18F3N3O5/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/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
InChIKeyInChI1.03 SOLUWJRYJLAZCX-LYOVBCGYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB11799 
NameBictegravir
Groups
  • investigational
  • approved
DescriptionBictegravir is a recently approved investigational drug that has been used in trials studying the treatment of HIV-1 and HIV-2 infection. It has been approved for HIV-1 monotherapy combined with 2 other antiretrovirals in a single tablet.[L43677]
Synonyms
  • Bictegravir sodium
  • Bictegravir
Brand NamesBiktarvy
IndicationBictegravir is used in combination with [tenofovir alafenamide] and [emtricitabine] to treat human immunodeficiency virus-1 (HIV-1) infection in patients weighing at least 14 kg.[L44226, L50522] In the US, it may be used in treatment-naive patients. Alternatively, it may be used to replace the current antiretroviral regimen in those who are virologically-suppressed (HIV-1 RNA less than 50 copies per mL) on a stable antiretroviral regimen with no known or suspected substitutions associated with resistance to bictegravir or tenofovir.[L50522] In Europe, it is approved for use in patients 2 years of age and older with evidence of viral resistance to the integrase inhibitor class, emtricitabine or tenofovir.[L44226]
Categories
  • Antiinfectives for Systemic Use
  • Antiviral Agents
  • Antivirals for Systemic Use
  • Antivirals used in combination for the treatment of HIV infections
  • Cytochrome P-450 CYP3A Substrates
ATC-CodeJ05AR20
CAS number1611493-60-7

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Reverse transcriptase/RNaseHPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI...unknownantagonist
IntegraseFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAM...unknownantagonist
Cytochrome P450 3A4MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...unknownsubstrate
UDP-glucuronosyltransferase 1A1MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...unknownsubstrate
POU domain, class 2, transcription factor 2MVHSSMGAPEIRMSKPLEAEKQGLDSPSEHTDTERNGPDTNHQNPQNKTS...unknowninhibitor
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 90311989
ChEMBL CHEMBL3989866