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Chemical structure of Prexasertib dimesylate

GC60301

Prexasertib dimesylate

Also known as 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;methanesulfonic acid

Prexasertib dimesylate (LY2606368 dimesylate) is a selective, ATP-competitive second-generation checkpoint kinase 1 (CHK1) inhibitor with a Ki of 0·9 nM and an IC50 of ＜1 nM· Prexasertib dimesylate inhibits CHK2 (IC50=8 nM) and RSK1 (IC50=9 nM)· Prexasertib dimesylate causes double-stranded DNA breakage and replication catastrophe resulting in apoptosis· Prexasertib dimesylate shows potent anti-tumor activity

ChemicalCAS1234015-58-7MW557.6FormulaC20H27N7O8S2
CAS number
1234015-58-7
Molecular weight
557.6
Formula
C20H27N7O8S2
Solubility
DMSO： 100 mg/mL (179·34 mM); Water： 50 mg/mL (89·67 mM)
InChIKey
HXYBEKZGRNUTBN-UHFFFAOYSA-N
Catalogue number
GC60301
Brand
GLPBIO
Computed properties PubChem CID 137364590 · TPSA 260 Ų · H-bond donors 5 · H-bond acceptors 14
TPSA
260 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
8
Heavy atoms
37

SMILES COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.CS(=O)(=O)O.CS(=O)(=O)O

Computed descriptors from PubChem (CID 137364590), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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