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Ledoxantrone trihydrochloride

CAT: 0127-BUP08335-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08335-01Size:5 mg
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CAS Number
119221-49-7
Synonyms
Ledoxantrone trihydrochloride (113457-05-9 Free base)
Purity
=95%
Smiles
OC1=CC(SC2=C(NCCN)C=CC3=C2C4=NN3CCN(CC)CC)=C4C=C1.Cl.Cl.Cl

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
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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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