NAV

NS-8593

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

Identification

Generic Name
NS-8593
DrugBank Accession Number
DB16897
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 263.344
Monoisotopic: 263.142247559
Chemical Formula
C17H17N3
Synonyms
Not Available
External IDs
  • NS8593
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
NS8593 hydrochlorideNot Available875755-24-1VWEKCDTXUUPBNA-PFEQFJNWSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
STF2BZ33XF
CAS number
875755-39-8
InChI Key
XZIZUQSOFMLIIR-CQSZACIVSA-N
InChI
InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1
IUPAC Name
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine
SMILES
C1C[C@@H](NC2=NC3=CC=CC=C3N2)C2=C(C1)C=CC=C2

References

General References
Not Available
ChemSpider
9761777
BindingDB
50263331
ChEMBL
CHEMBL510780
ZINC
ZINC000026440248
PDBe Ligand
6RA
PDB Entries
8sia

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 Solubility0.00842 mg/mLALOGPS
logP4.27ALOGPS
logP4.13Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.38Chemaxon
pKa (Strongest Basic)6.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.71 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity81.43 m3·mol-1Chemaxon
Polarizability30.58 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/MSsplash10-03di-0090000000-b9e8e98c9521f0e0ced2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0790000000-9f6a73a10f9830a51692
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0970000000-c49888993ef31be3f95e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0960000000-d9df2385673387d8646b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0910000000-abecd435ef732a03c255
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-015c-2900000000-a37cefe221b019d05701
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]-172.4296661
predicted
DarkChem Lite v0.1.0
[M+H]+172.5414661
predicted
DarkChem Lite v0.1.0
[M+Na]+172.5378661
predicted
DarkChem Lite v0.1.0

Drug created at August 11, 2022 15:42 / Updated at December 13, 2022 10:46