General Information of the Compound
| Compound ID |
CP0111306
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| Compound Name |
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-thieno[3,4-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C21H23N3O3S
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| Molecular Weight |
397.5
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| Canonical SMILES |
COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5cscc5c4=O)C[C@@H]3CCc12
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| InChI |
InChI=1S/C21H23N3O3S/c1-27-19-4-2-3-14-15(19)6-5-13-9-23(10-16(13)14)7-8-24-20(25)17-11-28-12-18(17)22-21(24)26/h2-4,11-13,16H,5-10H2,1H3,(H,22,26)/t13-,16+/m0/s1
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| InChIKey |
QOFCJVQVURHXTF-XJKSGUPXSA-N
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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