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CCT241533 (dihydrochloride)

CAT: 0804-HY-110331Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-110331Size:1 Each
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Description
CCT241533 dihydrochloride is a potent and selective ATP competitive inhibitor of CHK2 with an IC50 of 3 nM and Ki of 1.16 nM[1].
CAS Number
1962925-28-5
UNSPSC
12352005
Target
Checkpoint Kinase (Chk)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cct241533-dihydrochloride.html
Solubility
10 mM in DMSO
Smiles
FC1=CC(C2=NC3=CC(OC)=C(C=C3C(N[C@H]4[C@@H](CNC4)C(O)(C)C)=N2)OC)=C(C=C1)O.Cl.Cl
Molecular Formula
C23H29Cl2FN4O4
Molecular Weight
515.41
References & Citations
[1]Anderson VE, et al. CCT241533 is a potent and selective inhibitor of CHK2 that potentiates the cytotoxicity of PARP inhibitors. Cancer Res. 2011 Jan 15;71 (2) :463-72.|[2]Caldwell JJ, et al. Structure-based design of potent and selective 2- (quinazolin-2-yl) phenol inhibitors of checkpoint kinase 2. J Med Chem. 2011 Jan 27;54 (2) :580-90.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Chk1; Chk2

Chemical Information

CCT241533 (dihydrochloride)
CAS Number1962925-28-5
PubChem CID137025388
IUPAC Name4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol;dihydrochloride
Molecular FormulaC23H29Cl2FN4O4
Molecular Weight515.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity629
SMILES
CC(C)([C@@H]1CNC[C@H]1NC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=C(C=CC(=C4)F)O)O.Cl.Cl
InChI
InChI=1S/C23H27FN4O4.2ClH/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29;;/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28);2*1H/t15-,17-;;/m1../s1
InChIKey
VCFVLTMSBOZYOU-FXKISCCRSA-N
Chemical Structure
2D Structure
2D structure of CCT241533 (dihydrochloride)
CAS: 1962925-28-5
CID: 137025388
Formula: C23H29Cl2FN4O4
MW: 515.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass514.1549890
Monoisotopic Mass514.1549890
Topological Polar Surface Area109 Ų
Heavy Atom Count34
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T36704CCT241533 dihydrochloride
A3291-50CCT241533
E1653-1mgCCT241533 hydrochloride

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