DOLUTEGRAVIR SODIUM

Search structure
Trade Names:
Synonyms:
Status: Approved (2013)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 1Q1V9V5WYQ
Parent Compound: DOLUTEGRAVIR

Structure
InChI Key UGWJRRXTMKRYNK-VSLILLSYSA-M
Smile C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21.[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

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 integrase inhibitor DailyMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 4 D015658 ClinicalTrials

Related Entries

Parent
Mixture
Mixture
Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
11.19
Nervous system disorders
8.85
Investigations
6.54
Infections and infestations
6.52
Psychiatric disorders
6.48
Injury, poisoning and procedural complications
6.16
Gastrointestinal disorders
5.88
Pregnancy, puerperium and perinatal conditions
5.46
Skin and subcutaneous tissue disorders
4.79
Vascular disorders
3.87
Respiratory, thoracic and mediastinal disorders
3.78
Musculoskeletal and connective tissue disorders
3.56
Metabolism and nutrition disorders
3.54
Hepatobiliary disorders
3.37
Cardiac disorders
3.21
Renal and urinary disorders
3.17
Immune system disorders
3.14
Blood and lymphatic system disorders
2.7

Cross References

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