DOLUTEGRAVIR SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 1Q1V9V5WYQ
Parent Compound: DOLUTEGRAVIR

Structure

InChI Key UGWJRRXTMKRYNK-VSLILLSYSA-M
Smiles C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
InChI
InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18F2N3NaO5
Molecular Weight 441.37
AlogP 1.35
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 30.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 integrase inhibitor INHIBITOR DailyMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
0.26-38 2.7 - - -
Human immunodeficiency virus 2
0.8 - - - -

Cross References

Resources Reference
ChEBI 76007
ChEMBL CHEMBL1213165
FDA SRS 1Q1V9V5WYQ
PubChem 46216142
SureChEMBL SCHEMBL19859120
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