WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H207073
CAS#: 1330782-76-7 (free base)
Description: 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
Hodoodo Cat#: H207073
Name: Simurosertib
CAS#: 1330782-76-7 (free base)
Chemical Formula: C17H19N5OS
Exact Mass: 341.13
Molecular Weight: 341.433
Elemental Analysis: C, 59.80; H, 5.61; N, 20.51; O, 4.69; S, 9.39
Related CAS #: 2135874-50-7 (hemihydrate) 1330782-76-7 (free base)
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:
| Biological target: | |
| In vitro activity: | |
| In vivo activity: |
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.
| 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 |
| Formulation protocol: | |
| In vitro protocol: | |
| In vivo protocol: |
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.
