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Amustaline dihydrochloride

CAT: 0931-T39548-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T39548-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
210584-54-6
Target
Others, HIV Protease, Antibacterial
Related Pathways
Others, Microbiology/Virology, Proteases/Proteasome
Bioactivity
Amustaline (S-303) dihydrochloride is a nucleic acid-targeted alkylator recognized for its efficacy as a pathogen inactivation agent in blood components containing red blood cells. This compound comprises three key elements: an acridine anchor (a non-covalently bonding intercalator targeting nucleic acids), an effector (a bis-alkylator group that interacts with nucleophiles), and a linker (a flexible carbon chain with a labile ester bond, hydrolyzing at neutral pH to non-reactive products) .
Smiles
Cl.ClCCN(CCCl)CCOC(=O)CCNc1c2ccccc2nc2ccccc12
Molecular Formula
C22H26Cl3N3O2
Molecular Weight
470.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Amustaline Dihydrochloride

Amustaline Dihydrochloride is the hydrochloride salt form of amustaline, a quinacrine mustard compound with potential antineoplastic activity. Amustaline binds to, intercalates and crosslinks DNA and RNA. This agent is mainly used for ex vivo purposes, specifically for the inactivation of pathogens such as viruses, protozoa and bacteria in red blood cells (RBCs).

CAS Number210584-54-6
PubChem CID6433103
IUPAC Name2-[bis(2-chloroethyl)amino]ethyl 3-(acridin-9-ylamino)propanoate;dihydrochloride
Molecular FormulaC22H27Cl4N3O2
Molecular Weight507.3
Topological Polar Surface Area54.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity469
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl.Cl.Cl
InChI
InChI=1S/C22H25Cl2N3O2.2ClH/c23-10-13-27(14-11-24)15-16-29-21(28)9-12-25-22-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)22;;/h1-8H,9-16H2,(H,25,26);2*1H
InChIKey
WEOLKSYHLNAIRH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amustaline Dihydrochloride
CAS: 210584-54-6
CID: 6433103
Formula: C22H27Cl4N3O2
MW: 507.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass507.082788
Monoisotopic Mass505.085738
Topological Polar Surface Area54.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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