General Information of the Compound
| Compound ID |
CP0333731
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| Compound Name |
methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate
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| Structure |
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| Formula |
C22H19N3O2S
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| Molecular Weight |
389.48
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| Canonical SMILES |
COC(=O)c1cccc(Cc2ccc3sc(c(C)c3c2)-c2ccnc(N)n2)c1
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| InChI |
InChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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| InChIKey |
QWXVYOSGNIDFQD-UHFFFAOYSA-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