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CDK
simurosertib , Cell division cycle 7-related protein kinase inhibitor, CAS No.1330782-76-7, Cell division cycle 7-related protein kinase inhibitor

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simurosertib , Cell division cycle 7-related protein kinase inhibitor, CAS No.1330782-76-7, Cell division cycle 7-related protein kinase inhibitor

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 1330782-76-7
Molecular Weight: 341.43
PubChem CID: 135564531

In stock

Item Number

S613587

Grouped product items
SKU	Size	Availability	Price
S613587-5mg	5mg	3	$115.90
S613587-10mg	10mg	3	$184.90
S613587-25mg	25mg	2	$369.90
S613587-50mg	50mg	1	$589.90
S613587-100mg	100mg	1	$939.90

View related series

CDK (252) Cell Cycle (2830) cell division cycle 7 Inhibitor (9)

Basic Description

Synonyms	TAK-931
Specifications & Purity	Moligand™, ≥98%
Biochemical and Physiological Mechanisms	Simurosertib (TAK-931) is an orally active, selective and ATP-competitive cell division cycle 7 (CDC7) kinase inhibitor, with an IC50 of <0.3 nM. Simurosertib has anti-cancer activity.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Cell division cycle 7-related protein kinase inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thienopyrimidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thienopyrimidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thienopyrimidines
Alternative Parents	Quinuclidines 2,3,5-trisubstituted thiophenes Pyrimidones Aralkylamines Piperidines Vinylogous amides Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Thienopyrimidine - Quinuclidine - 2,3,5-trisubstituted thiophene - Pyrimidone - Aralkylamine - Piperidine - Pyrimidine - Azole - Pyrazole - Thiophene - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	2

Associated Targets(Human)

CDC7 Tchem Cell division cycle 7-related protein kinase (2 Activities)

Discover Target: CDC7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

COLO 205 (50209 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDC7 Tchem Cell division cycle 7-related protein kinase (1385 Activities)

Discover Target: CDC7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)

Discover Target: CCNE1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
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
Smiles	CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)C4CC5CCN4CC5
Isomeric SMILES	CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
Alternate CAS	1330782-69-8
PubChem CID	135564531
MeSH Entry Terms	2-((2S)-1-azabicyclo(2.2.2)octan-2-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno(3,2-d)pyrimidin-4-one;simurosertib;TAK-931
Molecular Weight	341.43

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

10 results found

Lot Number	Certificate Type	Date	Item
J2421742	Certificate of Analysis	Jul 25, 2024	S613587
J2421743	Certificate of Analysis	Jul 25, 2024	S613587
J2421773	Certificate of Analysis	Jul 25, 2024	S613587
J2421774	Certificate of Analysis	Jul 25, 2024	S613587
J2421775	Certificate of Analysis	Jul 25, 2024	S613587
J2421776	Certificate of Analysis	Jul 25, 2024	S613587
J2421777	Certificate of Analysis	Jul 25, 2024	S613587
J2421779	Certificate of Analysis	Jul 25, 2024	S613587
J2421780	Certificate of Analysis	Jul 25, 2024	S613587
J2421781	Certificate of Analysis	Jul 25, 2024	S613587

Chemical and Physical Properties

Molecular Weight	341.400 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	341.131 Da
Monoisotopic Mass	341.131 Da
Topological Polar Surface Area	102.000 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	561.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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