MedKoo Cat#: 207073 | Name: Simurosertib
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

Simurosertib, also known as TAK-931, is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, TAK-931 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. CDC7, a serine/threonine kinase and cell division cycle protein, is overexpressed in a variety of cancers and plays a key role in the activation of DNA replication and the regulation of cell cycle progression

Chemical Structure

Simurosertib
Simurosertib
CAS#1330782-76-7 (free base)

Theoretical Analysis

MedKoo Cat#: 207073

Name: Simurosertib

CAS#: 1330782-76-7 (free base)

Chemical Formula: C17H19N5OS

Exact Mass: 341.1310

Molecular Weight: 341.43

Elemental Analysis: C, 59.80; H, 5.61; N, 20.51; O, 4.69; S, 9.39

Price and Availability

Size Price Availability Quantity
5mg USD 400.00 2 Weeks
10mg USD 650.00 2 Weeks
50mg USD 1,350.00 2 Weeks
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Synonym
TAK-931; TAK 931; TAK931; Simurosertib.
IUPAC/Chemical Name
Thieno(3,2-d)pyrimidin-4(3H)-one, 2-(2S)-1-azabicyclo(2.2.2)oct-2-yl-6-(3-methyl-1H-pyrazol-4-yl)-
InChi Key
XGVXKJKTISMIOW-ZDUSSCGKSA-N
InChi Code
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
SMILES Code
O=C1C2=C(C=C(C3=CNN=C3C)S2)N=C([C@H]4N(CC5)CCC5C4)N1
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 341.43 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Kurasawa O, Miyazaki T, Homma M, Oguro Y, Imada T, Uchiyama N, Iwai K, Yamamoto Y, Ohori M, Hara H, Sugimoto H, Iwata K, Skene R, Hoffman ID, Ohashi A, Nomura T, Cho N. Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent. J Med Chem. 2020 Jan 2. doi: 10.1021/acs.jmedchem.9b01427. [Epub ahead of print] PubMed PMID: 31895562. 2: Gad SA, Ali HEA, Gaballa R, Abdelsalam RM, Zerfaoui M, Ali HI, Salama SH, Kenawy SA, Kandil E, Abd Elmageed ZY. Targeting CDC7 sensitizes resistance melanoma cells to BRAF(V600E)-specific inhibitor by blocking the CDC7/MCM2-7 pathway. Sci Rep. 2019 Oct 2;9(1):14197. doi: 10.1038/s41598-019-50732-w. PubMed PMID: 31578454; PubMed Central PMCID: PMC6775054. 3: Iwai K, Nambu T, Dairiki R, Ohori M, Yu J, Burke K, Gotou M, Yamamoto Y, Ebara S, Shibata S, Hibino R, Nishizawa S, Miyazaki T, Homma M, Oguro Y, Imada T, Cho N, Uchiyama N, Kogame A, Takeuchi T, Kurasawa O, Yamanaka K, Niu H, Ohashi A. Molecular mechanism and potential target indication of TAK-931, a novel CDC7-selective inhibitor. Sci Adv. 2019 May 22;5(5):eaav3660. doi: 10.1126/sciadv.aav3660. eCollection 2019 May. PubMed PMID: 31131319; PubMed Central PMCID: PMC6531005.