NAV

HIV Integrase Inhibitor

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
HIV Integrase Inhibitor
DrugBank Accession Number
DB16114
Background

HIV Integrase Inhibitor is under investigation in clinical trial NCT00397566 (A Multiple Ascending Dose Study of BMS-707035 in HIV-1 Infected Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 410.42
Monoisotopic: 410.106019065
Chemical Formula
C17H19FN4O5S
Synonyms
  • BMS 707035
External IDs
  • BMS 707035
  • BMS-707035
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
7PR4P7YOKT
CAS number
729607-74-3
InChI Key
VNIWZCGZPBJWBI-UHFFFAOYSA-N
InChI
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
IUPAC Name
2-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
SMILES
CN1C(=O)C(O)=C(N=C1N1CCCCS1(=O)=O)C(=O)NCC1=CC=C(F)C=C1

References

General References
Not Available
ChemSpider
10639881
ChEMBL
CHEMBL486226
ZINC
ZINC000003842433

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentHuman Immunodeficiency Virus (HIV) Infections1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0413 mg/mLALOGPS
logP1.13ALOGPS
logP0.31Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)7.03Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area119.38 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.47 m3·mol-1Chemaxon
Polarizability38.55 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-0090600000-71be39c116c101592ab8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0960300000-d0b4a4eceb29cd59c110
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-319ecd61eda37e1685e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zg0-1596200000-1257312bb6812bc73224
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g1-0596000000-e622444d5f1f6dacfdaa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9400000000-9c03fc3d883f97545fe5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:12 / Updated at December 20, 2020 03:37