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XL413 (hydrochloride)

CAT: 0804-HY-15260CSize: 1 EachDry Ice: NoHazardous: No
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Description
XL413 (BMS-863233) hydrochloride is an orally active and selective CDC7 inhibitor (IC50=3.4 nM) . XL413 hydrochloride has favorable pharmacokinetic profiles and significantly inhibits tumor growth in rodent models. XL413 hydrochloride can be used in cancer research[1].
CAS Number
1169562-71-3
Product Name Alternative
BMS-863233 (hydrochloride)
UNSPSC
12352005
Hazard Statement
H301
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/xl413-hydrochloride-1.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=C2C(C(N=C([C@@H]3CCCN3)NC4=O)=C4O2)=C1.Cl.[x]
Molecular Formula
C14H12ClN3O2.xHCl
Precautions
P264-P270-P330-P405-P501
References & Citations
[1]Koltun ES, et al. Discovery of XL413, a potent and selective CDC7 inhibitor. Bioorg Med Chem Lett. 2012 Jun 1;22 (11) :3727-31. doi: 10.1016/j.bmcl.2012.04.024. Epub 2012 Apr 16. Erratum in: Bioorg Med Chem Lett. 2012 Aug 1;22 (15) :5157.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDC

Chemical Information

BMS-863233 hydrochloride
CAS Number1169562-71-3
PubChem CID135564631
IUPAC Name8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.2
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity456
SMILES
C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl.Cl
InChI
InChI=1S/C14H12ClN3O2.ClH/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9;/h3-4,6,9,16H,1-2,5H2,(H,17,18,19);1H/t9-;/m0./s1
InChIKey
UNDKJUKLBNARIZ-FVGYRXGTSA-N
Chemical Structure
2D Structure
2D structure of BMS-863233 hydrochloride
CAS: 1169562-71-3
CID: 135564631
Formula: C14H13Cl2N3O2
MW: 326.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass325.0384821
Monoisotopic Mass325.0384821
Topological Polar Surface Area66.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity456
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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