NS13001

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

Identification

Generic Name
NS13001
DrugBank Accession Number
DB16898
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 353.81
Monoisotopic: 353.1155712
Chemical Formula
C17H16ClN7
Synonyms
Not Available
External IDs
  • NS-13001

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
CAS number
1063331-94-1
InChI Key
DVQOPNIPUIOXHU-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)
IUPAC Name
N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine
SMILES
CN1C=NC2=C(NC3=CC=C(Cl)C=C3)N=C(N=C12)N1N=C(C)C=C1C

References

General References
Not Available
ChemSpider
32739478
ZINC
ZINC000043200187

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.216 mg/mLALOGPS
logP3.72ALOGPS
logP3.66Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.19Chemaxon
pKa (Strongest Basic)2.37Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area73.45 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity98.14 m3·mol-1Chemaxon
Polarizability37.68 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0udi-0009000000-109304f35f6bcd25e988
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-5cc41e8ea4853b000cd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-1cc5b7fe61f8620a04c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-2e4a1c6e7ec11a00373a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qi-0089000000-85e00f3e0431dae4b006
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9272000000-808a72f5772222223ef8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at August 11, 2022 15:48 / Updated at December 01, 2022 11:32