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Ledoxantrone (trihydrochloride)

CAT: 0804-HY-106305A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-106305A-01Size:1 mg
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Description
Ledoxantrone (CI 958) trihydrochloride is a DNA helicases inhibitor with an IC50 of 0.17 μM. Ledoxantrone trihydrochloride can be used in the study of prostate cancer[1].
CAS Number
119221-49-7
Product Name Alternative
CI 958 (trihydrochloride)
UNSPSC
12352005
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ledoxantrone-trihydrochloride.html
Smiles
OC1=CC(SC2=C(NCCN)C=CC3=C2C4=NN3CCN(CC)CC)=C4C=C1.Cl.Cl.Cl
Molecular Formula
C21H30Cl3N5OS
Molecular Weight
506.92
References & Citations
[1]Lun L, et al. Antihelicase action of CI-958, a new drug for prostate cancer. Cancer Chemother Pharmacol. 1998;42 (6) :447-53.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ledoxantrone trihydrochloride

Ledoxantrone Trihydrochloride is the trihydrochloride salt of the anthrapyrazole antineoplastic antibiotic sedoxantrone with potential antineoplastic activity. Ledoxantrone intercalates into DNA and interacts with topoisomerase II, thereby inhibiting DNA replication and repair and RNA and protein synthesis.

CAS Number119221-49-7
PubChem CID9936010
IUPAC Name10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,6,9,11,13(16)-hexaen-5-one;trihydrochloride
Molecular FormulaC21H30Cl3N5OS
Molecular Weight506.9
Topological Polar Surface Area98.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity699
SMILES
CCN(CC)CCN1C2=C3C(=C4C=CC(=O)C=C4SC3=C(C=C2)NCCN)N1.Cl.Cl.Cl
InChI
InChI=1S/C21H27N5OS.3ClH/c1-3-25(4-2)11-12-26-17-8-7-16(23-10-9-22)21-19(17)20(24-26)15-6-5-14(27)13-18(15)28-21;;;/h5-8,13,23-24H,3-4,9-12,22H2,1-2H3;3*1H
InChIKey
JKCXGHJOOIDPQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ledoxantrone trihydrochloride
CAS: 119221-49-7
CID: 9936010
Formula: C21H30Cl3N5OS
MW: 506.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass505.123665
Monoisotopic Mass505.123665
Topological Polar Surface Area98.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity699
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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