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Simurosertib

CAT: 1568-C13787-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1568-C13787-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1330782-76-7
Synonyms
TAK-931
SKU
C13787-5mg
Target
CDK
Applications
Cell Cycle
Smiles
CC1=C (C=NN1) C2=CC3=C (S2) C (=O) NC (=N3) C4CC5CCN4CC5
Molecular Formula
C17H19N5OS
Additionnal Information
Simurosertib (TAK-931), an oral cell division cycle 7 (CDC7) -selective inhibitor with an IC50<0.3 nM, induces S phase delay and replication stress and causes mitotic aberrations through centrosome dysregulation and chromosome missegregation, resulting in irreversible antiproliferative effects in cancer cells.
Storage Conditions
3 years -20°C powder

Chemical Information

Simurosertib

Simurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, simurosertib binds to and inhibits CDC7; this prevents the initiation of DNA replication during mitosis, which causes cell cycle arrest and induces apoptosis. This inhibits cell growth in CDC7-overexpressing tumor cells.

CAS Number1330782-76-7
PubChem CID135564531
IUPAC Name2-[(2S)-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-/m0/s1
InChIKey
XGVXKJKTISMIOW-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Simurosertib
CAS: 1330782-76-7
CID: 135564531
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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