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MLN2238 (Ixazomib) 25mg

CAT: 0628-A10600-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A10600-25Size:25 mg
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CAS Number
1072833-77-2

Chemical Information

Ixazomib

Ixazomib 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 [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an antineoplastic agent, a drug metabolite, a proteasome inhibitor, an apoptosis inducer and an orphan drug. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.

CAS Number1072833-77-2
PubChem CID25183872
IUPAC Name[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
Molecular FormulaC14H19BCl2N2O4
Molecular Weight361.0
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity412
SMILES
B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O
InChI
InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKey
MXAYKZJJDUDWDS-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Ixazomib
CAS: 1072833-77-2
CID: 25183872
Formula: C14H19BCl2N2O4
MW: 361.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass360.0814926
Monoisotopic Mass360.0814926
Topological Polar Surface Area98.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity412
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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