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Ixazomib citrate EtOH

CAT: 0013-GTR19210020-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210020-01Size:25 mg
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Description
Ixazomib citrate (MLN9708) is an orally bioavailable prodrug that hydrolyzes to the active proteasome inhibitor ixazomib (MLN2238) . This second-generation inhibitor demonstrates preclinical and clinical antimyeloma activity, with improved pharmacokinetic and antitumor profiles compared to bortezomib in both in vitro and in vivo studies.
CAS Number
2026591-78-4
Field of Research
Pharmacology & Drug Discovery
Smiles
CCO.CC (C) C[C@H] (NC (=O) CNC (=O) c1cc (Cl) ccc1Cl) B1OC (=O) C (CC (O) =O) (CC (O) =O) O1
Molecular Formula
C22H29BCl2N2O10
Molecular Weight
563.188
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ixazomib citrate EtOH
CAS Number2026591-78-4
PubChem CID168446707
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;ethanol
Molecular FormulaC22H29BCl2N2O10
Molecular Weight563.2
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity800
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.CCO
InChI
InChI=1S/C20H23BCl2N2O9.C2H6O/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;1-2-3/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30);3H,2H2,1H3/t14-;/m0./s1
InChIKey
RZFIIPNPSUJOHI-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of Ixazomib citrate EtOH
CAS: 2026591-78-4
CID: 168446707
Formula: C22H29BCl2N2O10
MW: 563.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass562.1292307
Monoisotopic Mass562.1292307
Topological Polar Surface Area189 Ų
Heavy Atom Count37
Formal Charge0
Complexity800
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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