Alisertib sodium hydrate - CAS 1208255-63-3

Alisertib sodium hydrate is a salt of Alisertib — an inhibitor of Aurora A kinase with potential antineoplastic activity. Alisertib binds to and inhibits Aurora A kinase, which may result in disruption of the assembly of the mitotic spindle apparatus, disruption of chromosome segregation, and inhibition of cell proliferation.

Catalog Number: I021772

CAS Number: 1208255-63-3

Molecular Formula: C27H21ClFN4NaO5

Molecular Weight:558.93

Purity: 98.0%

Appearance:Solid powder

* For research use only. Not for human or veterinary use.

Synonym

SynonymsAlisertib sodium hydrate, MLN8237-004

Property

Molecular Formula: C27H21ClFN4NaO5
Molecular Weight558.93
SolubilitySoluble in DMSO
Purity98.0%
StorageDry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Computed Descriptor

IUPAC NameBenzoic acid, 4-((9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido(5,4- d)(2)benzazepin-2-yl)amino)-2-methoxy-, sodium salt, hydrate (1:1:1)
InChI1S/C27H20ClFN4O4.Na.H2O/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2;;/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33);;1H2/q;+1;/p-1
InChIKeyWLPXWQKMVACWII-UHFFFAOYSA-M
SMILESO=C([O-])C1=CC=C(NC2=NC=C3CN=C(C4=C(OC)C=CC=C4F)C5=CC(Cl)=CC=C5C3=N2)C=C1OC.[H]O[H].[Na+]