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Ledoxantrone

CAT: 0013-GTR19219953-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219953-02Size:50 mg
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Description
Ledoxantrone is a synthetic benzopyranoindazole that acts as a DNA intercalator and topoisomerase II poison, stabilizing the enzyme-DNA cleavable complex and inhibiting DNA helicase. It has demonstrated antitumor activity in preclinical in vitro and in vivo studies, making it a candidate for oncology research involving DNA replication and repair mechanisms.
CAS Number
113457-05-9
Field of Research
Cell Biology, Molecular Biology
Smiles
OC=1C=CC2=C (SC3=C (C=CC4=C3C2=NN4CCN (CC) CC) NCCN) C1
Molecular Formula
C21H27N5OS
Molecular Weight
397.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ledoxantrone

See also: Ledoxantrone (annotation moved to).

CAS Number113457-05-9
PubChem CID366673
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
Molecular FormulaC21H27N5OS
Molecular Weight397.5
XLogP2.2
Topological Polar Surface Area98.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity699
SMILES
CCN(CC)CCN1C2=C3C(=C4C=CC(=O)C=C4SC3=C(C=C2)NCCN)N1
InChI
InChI=1S/C21H27N5OS/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
InChIKey
IMMFHFBXRWAZGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ledoxantrone
CAS: 113457-05-9
CID: 366673
Formula: C21H27N5OS
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass397.19363168
Monoisotopic Mass397.19363168
Topological Polar Surface Area98.9 Ų
Heavy Atom Count28
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5810644ledoxantrone
BUP08335-01Ledoxantrone trihydrochloride
HY-106305A-01Ledoxantrone (trihydrochloride)

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