Ixazomib

CAT: 1596-AR-I02079-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I02079-01Size:10 Units

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CAS Number

1072833-77-2

Synonyms

(R) - (1- (2- (2,5-dichlorobenzamido) acetamido) -3-methylbutyl) boronicacid; B-[ (1R) -1-[[2-[ (2,5-Dichlorobenzoyl) amino]acetyl]amino]-3-methylbutyl]boronic Acid; MLN 2238

Molecular Formula

C14H19BCl2N2O4

Molecular Weight

361.04

API Name

Ixazomib

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 Number	1072833-77-2
PubChem CID	25183872
IUPAC Name	[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
Molecular Formula	C14H19BCl2N2O4
Molecular Weight	361.0
Topological Polar Surface Area	98.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	23
Formal Charge	0
Complexity	412

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

CAS: 1072833-77-2

CID: 25183872

Formula: C14H19BCl2N2O4

MW: 361.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	361.0
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	360.0814926
Monoisotopic Mass	360.0814926
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Ixazomib

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