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Cinchonidine

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

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Data Packages
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Identification

Generic Name
Cinchonidine
DrugBank Accession Number
DB16831
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 294.398
Monoisotopic: 294.173213336
Chemical Formula
C19H22N2O
Synonyms
  • Alpha-quinidine
  • Cinchovatine
  • Quinine bisulfate impurity B
  • Quinine hydrochloride impurity B
  • Quinine sulfate impurity B
External IDs
  • NSC-5364
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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
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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
1U622LRA8Z
CAS number
485-71-2
InChI Key
KMPWYEUPVWOPIM-KODHJQJWSA-N
InChI
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
IUPAC Name
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol
SMILES
[H][C@]1(C[C@@H]2CCN1C[C@@H]2C=C)[C@H](O)C1=C2C=CC=CC2=NC=C1

References

General References
Not Available
ChemSpider
91930
ChEBI
3703
ChEMBL
CHEMBL533841
ZINC
ZINC000000155697
Wikipedia
Cinchonidine

Clinical Trials

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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 Solubility0.381 mg/mLALOGPS
logP3.2ALOGPS
logP2.67Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)13.88Chemaxon
pKa (Strongest Basic)9.15Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area36.36 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity88.23 m3·mol-1Chemaxon
Polarizability32.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-ab0ae4084b8019adcc9e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-ee9a35e08a770661cfae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-9581cd49e9c7b7d23ad2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0490000000-2e6a5d3137036d247f9b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-2b2feee0a734dcccc507
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a526f4e3e96c86cd3ee0
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]-180.1633375
predicted
DarkChem Lite v0.1.0
[M+H]+180.1633375
predicted
DarkChem Lite v0.1.0
[M+Na]+180.5233375
predicted
DarkChem Lite v0.1.0

Drug created at July 15, 2022 19:33 / Updated at December 01, 2022 11:31