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Atrimustine

CAT: 0804-HY-101604-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-101604-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Atrimustine is a conjugate of chlorambucil and β-estradiol benzoate with the antitumor activity.
CAS Number
75219-46-4
Product Name Alternative
Bestrabucil; KM2210
UNSPSC
12352005
Target
Others
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Atrimustine.html
Purity
98.88
Solubility
DMSO : 16.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
C[C@@]1([C@H]2OC(COC(CCCC3=CC=C(N(CCCl)CCCl)C=C3)=O)=O)[C@](CC2)([H])[C@@](CCC4=CC(OC(C5=CC=CC=C5)=O)=CC=C64)([H])[C@]6([H])CC1
Molecular Formula
C41H47Cl2NO6
Molecular Weight
720.72
References & Citations
[1]Ezaki K, et al. A combination trial of human lymphoblastoid interferon and bestrabucil (KM2210) for adult T-cell leukemia-lymphoma. Cancer. 1991 Aug 15;68 (4) :695-8.|[2]Akaza H, et al. Inhibitory effects of bestrabucil, a conjugate of chlorambucil and estradiol, on the production of androgen-induced growth factor (s) by Shionogi carcinoma 115 cells. Int J Urol. 1994 Mar;1 (1) :67-73.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atrimustine

Atrimustine is a small molecule drug. The usage of the INN stem '-mustine' in the name indicates that Atrimustine is a antineoplastic, alkylating agent, (β-chloroethyl) amine derivative. Atrimustine has a monoisotopic molecular weight of 719.28 Da.

CAS Number75219-46-4
PubChem CID6917688
IUPAC Name[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular FormulaC41H47Cl2NO6
Molecular Weight720.7
XLogP9.7
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count50
Formal Charge0
Complexity1120
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C41H47Cl2NO6/c1-41-21-20-34-33-17-15-32(49-40(47)29-7-3-2-4-8-29)26-30(33)12-16-35(34)36(41)18-19-37(41)50-39(46)27-48-38(45)9-5-6-28-10-13-31(14-11-28)44(24-22-42)25-23-43/h2-4,7-8,10-11,13-15,17,26,34-37H,5-6,9,12,16,18-25,27H2,1H3/t34-,35-,36+,37+,41+/m1/s1
InChIKey
IFJUINDAXYAPTO-UUBSBJJBSA-N
Chemical Structure
2D Structure
2D structure of Atrimustine
CAS: 75219-46-4
CID: 6917688
Formula: C41H47Cl2NO6
MW: 720.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.7
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass719.2780436
Monoisotopic Mass719.2780436
Topological Polar Surface Area82.1 Ų
Heavy Atom Count50
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
ADA21946-01Atrimustine
A13133-25Atrimustine 25mg
A13133-10Atrimustine 10mg
A13133-5Atrimustine 5mg
A13133-100Atrimustine 100mg
A13133-1Atrimustine 1mg
A13133-50Atrimustine 50mg

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