CTI

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Created:	2010-12-21
Last modified:	2024-09-27

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6 entries where CTI is found as a standalone ligand1 entries where CTI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	44
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	21

2D diagram of CTI

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Chemical Component Summary
Name	1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Synonyms	chelerythrine
Systematic Name (OpenEye OEToolkits)	1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Formula	C₂₁ H₁₈ N O₄
Molecular Weight	348.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES	CACTVS	3.370	COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES	OpenEye OEToolkits	1.7.0	C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
Canonical SMILES	CACTVS	3.370	COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
InChI	InChI	1.03	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
InChIKey	InChI	1.03	LLEJIEBFSOEYIV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB17024
Name	Chelerythrine
Groups	investigational
Description	A benzophenanthridine alkaloid evaluated as a kinase-inhibitor.[A252982]
Synonyms	Chelerythrine chloride 1,2-dimethoxy-12-methyl(1,3)dioxolo)4',5':4,5)benzo(1,2-c)phenanthridinium Broussonpapyrine Toddalin Toddaline Cheleritrine (1,3)benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl- Chelerythrine
Categories	Alkaloids Anti-Bacterial Agents Anti-Infective Agents Antineoplastic Agents Heterocyclic Compounds, Fused-Ring Phenanthridines Protein Kinase C, antagonists & inhibitors
CAS number	34316-15-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL13045
PubChem	2703
ChEMBL	CHEMBL13045
ChEBI	CHEBI:78373
CCDC/CSD	ZOXWER01, ZOXWER
COD	1558617

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.