Ledoxantrone trihydrochloride

CAT: 0931-T68091L-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T68091L-01Size:1 mg

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CAS Number

119221-49-7

Target

DNA/RNA Synthesis, Topoisomerase

Related Pathways

Cell Cycle/Checkpoint, DNA Damage/DNA Repair

Purity

0.9813

Bioactivity

Ledoxantrone trihydrochloride is a Top II inhibitor with anticancer activity and is used in the study of digestive disorders and urologic disorders.

Smiles

OC1=CC(SC2=C(NCCN)C=CC3=C2C4=NN3CCN(CC)CC)=C4C=C1.Cl.Cl.Cl

Molecular Formula

C21H30Cl3N5OS

Molecular Weight

506.92

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	119221-49-7
PubChem CID	9936010
IUPAC Name	10-(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 Formula	C21H30Cl3N5OS
Molecular Weight	506.9
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	699

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

CAS: 119221-49-7

CID: 9936010

Formula: C21H30Cl3N5OS

MW: 506.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	506.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	505.123665
Monoisotopic Mass	505.123665
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	699
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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Ledoxantrone trihydrochloride

Chemical Information

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