General Information of the Compound
| Compound ID |
CP0527676
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| Compound Name |
1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea
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| Formula |
C31H30ClN7OS
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| Molecular Weight |
584.149
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| Canonical SMILES |
Cc1cc(Cl)ccc1NC(=O)Nc1nc(Sc2c[nH]c3ccccc23)cc(n1)N1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C31H30ClN7OS/c1-21-17-23(32)11-12-25(21)34-31(40)37-30-35-28(39-15-13-38(14-16-39)20-22-7-3-2-4-8-22)18-29(36-30)41-27-19-33-26-10-6-5-9-24(26)27/h2-12,17-19,33H,13-16,20H2,1H3,(H2,34,35,36,37,40)
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| InChIKey |
JVLWRKBNCKWSET-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