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(R) -Simurosertib

CAT: 0013-GTR19205000-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205000-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(R) -Simurosertib, also known as (R) -TAK-931, is a selective, ATP-competitive inhibitor of CDC7 kinase. This small molecule is utilized in cancer research to investigate DNA replication and cell cycle progression, with studies demonstrating its activity in both cellular and animal models of oncology.
CAS Number
1330782-69-8
Product Name Alternative
Simurosertib, TAK931, TAK-931, TAK 931, Cdc7, (R) -TAK-931
Field of Research
Cell Biology
Purity
99.64% (May vary between batches)
Solubility
DMSO:67.5 mg/mL (197.7 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (5.86 mM)
Smiles
Cc1n[nH]cc1-c1cc2nc ([nH]c (=O) c2s1) [C@H]1CC2CCN1CC2
Molecular Formula
C17H19N5OS
Molecular Weight
341.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(R)-Simurosertib
CAS Number1330782-69-8
PubChem CID136443810
IUPAC Name2-[(2R)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
Molecular FormulaC17H19N5OS
Molecular Weight341.4
XLogP2
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity561
SMILES
CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@H]4CC5CCN4CC5
InChI
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1
InChIKey
XGVXKJKTISMIOW-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of (R)-Simurosertib
CAS: 1330782-69-8
CID: 136443810
Formula: C17H19N5OS
MW: 341.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.4
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass341.13103142
Monoisotopic Mass341.13103142
Topological Polar Surface Area102 Ų
Heavy Atom Count24
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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