NAV

Chelerythrine

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

Identification

Generic Name
Chelerythrine
DrugBank Accession Number
DB17024
Background

A benzophenanthridine alkaloid evaluated as a kinase-inhibitor.1

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 348.377
Monoisotopic: 348.123034484
Chemical Formula
C21H18NO4
Synonyms
  • (1,3)benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-
  • 1,2-dimethoxy-12-methyl(1,3)dioxolo)4',5':4,5)benzo(1,2-c)phenanthridinium
  • Broussonpapyrine
  • Cheleritrine
  • Toddalin
  • Toddaline
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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
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Not Available

Interactions

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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
Chelerythrine chlorideNot Available3895-92-9Not applicable

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
E3B045W6X0
CAS number
34316-15-9
InChI Key
LLEJIEBFSOEYIV-UHFFFAOYSA-N
InChI
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
IUPAC Name
17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium
SMILES
COC1=CC=C2C(C=[N+](C)C3=C2C=CC2=CC4=C(OCO4)C=C32)=C1OC

References

General References
  1. Eckly-Michel AE, Le Bec A, Lugnier C: Chelerythrine, a protein kinase C inhibitor, interacts with cyclic nucleotide phosphodiesterases. Eur J Pharmacol. 1997 Apr 11;324(1):85-8. doi: 10.1016/s0014-2999(97)00149-0. [Article]
KEGG Compound
C12227
ChemSpider
2602
BindingDB
25524
ChEBI
78373
ChEMBL
CHEMBL13045
ZINC
ZINC000003872044
PDBe Ligand
CTI
Wikipedia
Chelerythrine
PDB Entries
3arw / 3as1 / 4d9y / 4pdz / 4y29

Clinical Trials

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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 Solubility4.08e-05 mg/mLALOGPS
logP-0.13ALOGPS
logP-0.88Chemaxon
logS-7ALOGPS
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area40.8 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity97.98 m3·mol-1Chemaxon
Polarizability38.12 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

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