BICTEGRAVIR

Search structure
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8GB79LOJ07

Structure
InChI Key SOLUWJRYJLAZCX-LYOVBCGYSA-N
Smile O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18F3N3O5
Molecular Weight 449.39
AlogP 1.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 integrase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 7.5-2400 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 487-487 - - -
Unclassified protein
3.1 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1611493-60-7
ChEBI 172943
ChEMBL CHEMBL3989866
DrugBank DB11799
DrugCentral 5274
FDA SRS 8GB79LOJ07
PDB KLQ
PubChem 90311989
SureChEMBL SCHEMBL15914278
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