NAV

Temsavir

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

Identification

Generic Name
Temsavir
DrugBank Accession Number
DB14675
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 473.493
Monoisotopic: 473.181152249
Chemical Formula
C24H23N7O4
Synonyms
  • Temsavir
External IDs
  • BMS 626529
  • BMS-626529
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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
4B6J53W8N3
CAS number
701213-36-7
InChI Key
QRPZBKAMSFHVRW-UHFFFAOYSA-N
InChI
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
IUPAC Name
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES
COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
9492405
BindingDB
50236759
RxNav
2675620
ChEMBL
CHEMBL3301620
ZINC
ZINC000034815611
PDBe Ligand
83J
PDB Entries
5u7o / 8czz / 8ttw

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHuman 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 Solubility0.147 mg/mLALOGPS
logP1.43ALOGPS
logP1.01Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.07Chemaxon
pKa (Strongest Basic)1.25Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area126.31 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity128.73 m3·mol-1Chemaxon
Polarizability48.67 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-00di-0000900000-4e0a476801d693f655a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-8732d2d22eab5c1f6db6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0701900000-41e201b67e98a92ccacb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0102900000-91dd09d1652865733ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2922200000-58d05ee6b47d974bcd61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3491600000-3a7fb62d4f9e334de615
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-4e0a476801d693f655a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-8732d2d22eab5c1f6db6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0701900000-41e201b67e98a92ccacb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0102900000-91dd09d1652865733ba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2922200000-58d05ee6b47d974bcd61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3491600000-3a7fb62d4f9e334de615
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-244.3455837
predicted
DarkChem Lite v0.1.0
[M-H]-244.3455837
predicted
DarkChem Lite v0.1.0
[M-H]-204.9366
predicted
DeepCCS 1.0 (2019)
[M+H]+244.5408837
predicted
DarkChem Lite v0.1.0
[M+H]+244.5408837
predicted
DarkChem Lite v0.1.0
[M+H]+207.33215
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.4261837
predicted
DarkChem Lite v0.1.0
[M+Na]+244.4261837
predicted
DarkChem Lite v0.1.0
[M+Na]+213.24469
predicted
DeepCCS 1.0 (2019)

Drug created at September 04, 2018 22:31 / Updated at February 21, 2021 18:54