General Information of the Compound
| Compound ID |
CP0563880
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| Compound Name |
1-[4-(1H-indol-3-ylsulfanyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-3-(4-methoxyphenyl)urea
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| Formula |
C29H28N8O2S
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| Molecular Weight |
552.664
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| Canonical SMILES |
COc1ccc(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(n2)N2CCN(CC2)c2ccccn2)cc1
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| InChI |
InChI=1S/C29H28N8O2S/c1-39-21-11-9-20(10-12-21)32-29(38)35-28-33-26(37-16-14-36(15-17-37)25-8-4-5-13-30-25)18-27(34-28)40-24-19-31-23-7-3-2-6-22(23)24/h2-13,18-19,31H,14-17H2,1H3,(H2,32,33,34,35,38)
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| InChIKey |
ZVZHUASEBCZWOG-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