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Prexasertib Mesylate Hydrate

CAT: 0931-T63152-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63152-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1234015-57-6
Target
Apoptosis, Chk, Others
Related Pathways
Apoptosis, Cell Cycle/Checkpoint, Others
Bioactivity
Prexasertib Mesylate Hydrate (LY2606368 Mesylate Hydrate) is an ATP-competitive, selective, second-generation cell cycle checkpoint kinase 1 (CHK1) inhibitor (IC50<1 nM, Ki: 0.9 nM) . It inhibits CHK2 (IC50: 8 nM) and RSK1 (IC50: 9 nM), induces double-stranded DNA breaks and replication mutations, triggers apoptosis, and exhibits potent anti-tumor effects.
Smiles
O.CS(O)(=O)=O.COc1cccc(OCCCN)c1-c1cc(Nc2cnc(cn2)C#N)n[nH]1
Molecular Formula
C19H25N7O6S
Molecular Weight
479.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Prexasertib mesylate monohydrate
CAS Number1234015-57-6
PubChem CID46836099
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;methanesulfonic acid;hydrate
Molecular FormulaC19H25N7O6S
Molecular Weight479.5
Topological Polar Surface Area199
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity592
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.CS(=O)(=O)O.O
InChI
InChI=1S/C18H19N7O2.CH4O3S.H2O/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;1-5(2,3)4;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);1H3,(H,2,3,4);1H2
InChIKey
LCYWXOLNJNHLGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prexasertib mesylate monohydrate
CAS: 1234015-57-6
CID: 46836099
Formula: C19H25N7O6S
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass479.15870272
Monoisotopic Mass479.15870272
Topological Polar Surface Area199 Ų
Heavy Atom Count33
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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