Simurosertib
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
Molecular Identity
Simurosertib
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
PubChem CID: 135564531
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.
2D Structure
Properties
C17H19N5OS
Molecular Formula
341.40
Molecular Weight
g/mol
341.1310
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
102
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
561
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)C4CC5CCN4CC5Isomeric SMILES
SMILES: CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5Synonyms(20)
Simurosertib1330782-76-7TAK-931Tak 931LST350G3XUThieno(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)-ONEsimurosertibumRefChem:183134Cell Division Cycle 7 Inhibitor TAK-931Simurosertib [USAN]TAK931F2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-oneMFCD30802281UNII-LST350G3XU
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Simurosertib
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