General Information of the Compound
| Compound ID |
CP0096109
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| Compound Name |
3-(4-{4-amino-6-[(4-methylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-5-yl}phenyl)-1-(3-methylphenyl)urea
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| Structure |
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| Formula |
C26H29N7OS
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| Molecular Weight |
487.633
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| Canonical SMILES |
CN1CCN(Cc2sc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)CC1
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| InChI |
InChI=1S/C26H29N7OS/c1-17-4-3-5-20(14-17)31-26(34)30-19-8-6-18(7-9-19)22-21(15-33-12-10-32(2)11-13-33)35-25-23(22)24(27)28-16-29-25/h3-9,14,16H,10-13,15H2,1-2H3,(H2,27,28,29)(H2,30,31,34)
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| InChIKey |
PHWICBBDBJYOQR-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