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Screening compounds

Simurosertib

Also known as Tak 931, 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)-, 2-((2S)-1-Azabicyclo(2.2.2)oct-2-yl)-6-(3-methyl-1H-pyrazol-4-yl)thieno(3,2-d)pyrimidin-4(3H)-one

CAS 1330782-76-7Formula C17H19N5OSMolar mass 341.44 g/mol
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Simurosertib chemical structure, C17H19N5OS, CAS 1330782-76-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1330782-76-7
Formula
C17H19N5OS
Molar mass
341.44 g/mol
HS code
293499
Category
Screening compounds

What is Simurosertib?

Plain description, key identifiers and synonyms

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.

Identifiers

Registry numbers, names and line notations, tap to copy

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
CAS number
1330782-76-7
Molecular formula
C17H19N5OS
UNII
LST350G3XU
MDL number
MFCD30802281
InChIKey
XGVXKJKTISMIOW-ZDUSSCGKSA-N
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
Canonical SMILES
Cc1[nH]ncc1-c1cc2nc(C3CC4CCN3CC4)[nH]c(=O)c2s1
Isomeric SMILES
CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5

Synonyms

  • Tak 931
  • 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)-
  • 2-((2S)-1-Azabicyclo(2.2.2)oct-2-yl)-6-(3-methyl-1H-pyrazol-4-yl)thieno(3,2-d)pyrimidin-4(3H)-one
  • simurosertibum
  • Cell Division Cycle 7 Inhibitor TAK-931
  • 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
  • (S)-6-(3-methyl-1H-pyrazol-4-yl)-2-(quinuclidin-2-yl)thieno[3,2-d]pyrimidin-4(1H)-one
  • WHO 11008
  • (S)-6-(3-methyl-1H-pyrazol-4-yl)-2-(quinuclidin-2-yl)thieno[3,2-d]pyrimidin-4(3H)-one
  • 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
  • 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
  • Simurosertib (USAN/INN)
  • Simurosertib (TAK-931)?
  • example 108
  • (S)-6-(3-Methyl-4-pyrazolyl)-2-(2-quinuclidinyl)thieno[3,2-d]pyrimidin-4(1H)-one
  • 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S)-quinuclidin-2-yl]-1H-thieno[3,2-d]pyrimidin-4-one
  • 2-[(2S)-1-azabicyclo[2.2.2]oct-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4 (3H)-one
  • 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(3-methyl-1H-pyrazol-4-yl)-1H,4H-thieno[3,2-d]pyrimidin-4-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
341.44 g/molcalc.
Exact mass
341.131 Dacalc.
LogP (octanol/water)
2.84calc.
Topological polar surface area
77.67 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
2calc.
Heavy atoms
24calc.
Rings
6calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.47calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1[nH]c(C2CC3CCN2CC3)nc2cc(-c3cn[nH]c3)sc12

O=c1[nH]c(C2CC3CCN2CC3)nc2cc(-c3cn[nH]c3)sc12

6 rings, 23 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Simurosertib suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

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  • Axon Medchem
    United States, RestonUnclaimed profile
    SimurosertibGrade, purity and minimum order on request
    Price on request
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Simurosertib price

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Uses and applications

What the substance is used for, by industry and function

Pharmacology

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. 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.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Simurosertib is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Simurosertib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Simurosertib, based on the data on this page

What is Simurosertib?

Simurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase, CDC7), with potential antineoplastic activity.

What is the CAS number of Simurosertib?

The CAS registry number of Simurosertib is 1330782-76-7.

What is the molecular formula and weight of Simurosertib?

The molecular formula of Simurosertib is C17H19N5OS and its molar mass is 341.44 g/mol.

What is Simurosertib used for?

Known uses and roles of Simurosertib include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Simurosertib hazardous?

No GHS hazard classification for Simurosertib is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Simurosertib?

Simurosertib is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simurosertib?

CompoundList lists 1 supplier of Simurosertib in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Simurosertib?

Suppliers quote Simurosertib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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