General Information of the Compound
| Compound ID |
CP0179612
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| Compound Name |
Simurosertib
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| Synonyms |
1330782-76-7
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
CS-0020550
EX-A2702
HY-100888
LST350G3XU
SCHEMBL12459022
SCHEMBL19410618
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)-
UNII-LST350G3XU
XGVXKJKTISMIOW-ZDUSSCGKSA-N
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| Structure |
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| Formula |
C17H19N5OS
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| Molecular Weight |
341.44
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| Canonical SMILES |
Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC2CCN1CC2
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| 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
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| InChIKey |
XGVXKJKTISMIOW-ZDUSSCGKSA-N
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| CAS |
1330782-76-7
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound