Ellipticine hydrochloride - 10mM in DMSO , CAS No.5081-48-1

CAS: 5081-48-1 Cat. No.: E424370 Formula: C₁₇H₁₅ClN₂ Molecular Weight: 282.77

GRADE & PURITY 10mM in DMSO

Synonyms

Q27254611 | 5,11-dimethyl-6H-pyrido[4,3-b]carbazole;hydrochloride | BS-17160 | NSC71795 hydrochloride | D71154 | 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole hydrochloride | BCP30117 | Ellipticine (hydrochloride) | Ellipticine hydrochloride | AC-35692 | UNII-2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Ellipticine Hydrochloride (NSC 71795, PZE) is a potent inhibitor ofDNA topoisomerase IIand forms covalent DNA adducts mediated by its oxidation withcytochromes P450 (CYP)andperoxidases. Ellipticine Hydrochloride is a natural product isolated from the Australian evergreen tree of the Apocynaceae family with antineoplastic activity.

Targets

P450 ; peroxidase ; Topo II

Specifications

Synonyms

Q27254611 | 5,11-dimethyl-6H-pyrido[4,3-b]carbazole;hydrochloride | BS-17160 | NSC71795 hydrochloride | D71154 | 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole hydrochloride | BCP30117 | Ellipticine (hydrochloride) | Ellipticine hydrochloride | AC-35692 | UNII-2

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Ellipticine Hydrochloride (NSC 71795, PZE) is a potent inhibitor of DNA topoisomerase II and forms covalent DNA adducts mediated by its oxidation with cytochromes P450 (CYP) and peroxidases. Ellipticine Hydrochloride is a natural product isolated from the

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

alogp

4.435

hba_count

1

hbd_count

1

Names and Identifiers

Pubchem Sid

528773801

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528773801

Canonical Smiles

CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C.Cl

IUPAC Name

5,11-dimethyl-6H-pyrido[4,3-b]carbazole;hydrochloride

InChIKey

VSBNVARERCGCEF-UHFFFAOYSA-N

INCHI

1S/C17H14N2.ClH/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17;/h3-9,19H,1-2H3;1H

Isomeric SMILES

CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C.Cl

Alternate CAS

519-23-3

Molecular Weight

282.77

Reaxy-Rn

27260898

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27260898&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Isoquinolines and derivatives Indoles Pyridines and derivatives Benzenoids Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Isoquinoline - Indole - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• dmso_mg_max_solubility: 3
• dmso_mM_max_solubility: 10.6093291367543
• water_mg_max_solubility: ˂1
• Molecular Weight: 282.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 282.092 Da
• Monoisotopic Mass: 282.092 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3