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Prexasertib dihydrochloride

CAT: 0013-GTR19164217-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19164217-01Size:1 g
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Description
A potent, selective, ATP-competitive inhibitor of CHK1 with Ki of 0.9 nM; potently abrogates the G2-M checkpoint activated by doxorubicin in p53-deficient HeLa cells with EC50 of 9 nM; causes replication catastrophe in vitro and in vivo; shows significant tumor growth inhibition in xenograft tumor models.Lung Cancer Phase 2 Clinical.
CAS Number
1234015-54-3
Product Name Alternative
LY-2606368 dihydrochloride | LY 2606368 dihydrochloride
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 32 mg/mL
Smiles
COC1=C (C (=CC=C1) OCCCN) C2=CC (=NN2) NC3=NC=C (N=C3) C#N.Cl.Cl
Molecular Formula
C18H21Cl2N7O2
Molecular Weight
438.311
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
2-Pyrazinecarbonitrile, 5-[[5-[2- (3-aminopropoxy) -6-methoxyphenyl]-1H-pyrazol-3-yl]amino]-, hydrochloride (1:2)

Chemical Information

Prexasertib dihydrochloride
CAS Number1234015-54-3
PubChem CID46700755
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
Molecular FormulaC18H21Cl2N7O2
Molecular Weight438.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity499
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N.Cl.Cl
InChI
InChI=1S/C18H19N7O2.2ClH/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;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H
InChIKey
KMEIPKXRCJTZBZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prexasertib dihydrochloride
CAS: 1234015-54-3
CID: 46700755
Formula: C18H21Cl2N7O2
MW: 438.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass437.1133783
Monoisotopic Mass437.1133783
Topological Polar Surface Area135 Ų
Heavy Atom Count29
Formal Charge0
Complexity499
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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