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Ixazomib citrate

CAT: 0804-HY-10452-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10452-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ixazomib citrate (MLN9708) is a selective, orally active, second-generation proteasome inhibitor. Ixazomib citrate can be used for the study of a broad range of human malignancies[1][2][3].
CAS Number
1239908-20-3
Product Name Alternative
MLN9708
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Autophagy; Proteasome
Type
Reference compound
Related Pathways
Autophagy; Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/MLN9708.html
Concentration
10mM
Purity
99.89
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C(O)CC1(CC(O)=O)OB([C@@H](NC(CNC(C2=CC(Cl)=CC=C2Cl)=O)=O)CC(C)C)OC1=O
Molecular Formula
C20H23BCl2N2O9
Molecular Weight
517.12
Precautions
H302, H315, H319, H335
References & Citations
[1]Demirbilek S, et al. Small-dose capsaicin reduces systemic inflammatory responses in septic rats. Anesth Analg. 2004 Nov;99 (5) :1501-1507.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Ixazomib citrate

Ixazomib citrate is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as an antineoplastic agent, a prodrug, a proteasome inhibitor, an apoptosis inducer and an orphan drug. It is a member of benzamides, a dichlorobenzene, a glycine derivative, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It is functionally related to an ixazomib.

CAS Number1239908-20-3
PubChem CID56844015
IUPAC Name2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
Molecular FormulaC20H23BCl2N2O9
Molecular Weight517.1
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity797
SMILES
B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
InChIKey
MBOMYENWWXQSNW-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of Ixazomib citrate
CAS: 1239908-20-3
CID: 56844015
Formula: C20H23BCl2N2O9
MW: 517.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass516.0873659
Monoisotopic Mass516.0873659
Topological Polar Surface Area168 Ų
Heavy Atom Count34
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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