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Ixazomib Citrate (MLN9708)

CAT: 1568-C10137-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C10137-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1239908-20-3
SKU
C10137-5mg
Target
Proteasome
Applications
Proteases
Smiles
CC (C) CC (NC (=O) CNC (=O) C1=C (Cl) C=CC (=C1) Cl) B2OC (=O) C (CC (O) =O) (CC (O) =O) O2
Molecular Formula
C20H23BCl2N2O9
Additionnal Information
Ixazomib Citrate (MLN9708) is a prodrug of Ixazomib (MLN2238), which is a selective, orally bioavailable inhibitor of 20S proteasome that inhibits the chymotrypsin-like proteolytic (β5) site with IC50 of 3.4 nM and Ki of 0.93 nM, respectively. Ixazomib (MLN2238) also inhibits caspase-like (β1) and trypsin-like (β2) proteolytic sites with IC50 of 31 nM and 3500 nM, respectively.
Storage Conditions
3 years -20°C powder

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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