General Information of the Compound
| Compound ID |
CP0381457
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| Compound Name |
1-(3-chlorophenyl)-3-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
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| Structure |
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| Formula |
C26H28ClN9O
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| Molecular Weight |
518.025
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| Canonical SMILES |
Cc1nc(Nc2cc(n[nH]2)-c2ccc(CNC(=O)Nc3cccc(Cl)c3)cc2)cc(n1)N1CCNCC1
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| InChI |
InChI=1S/C26H28ClN9O/c1-17-30-23(15-25(31-17)36-11-9-28-10-12-36)33-24-14-22(34-35-24)19-7-5-18(6-8-19)16-29-26(37)32-21-4-2-3-20(27)13-21/h2-8,13-15,28H,9-12,16H2,1H3,(H2,29,32,37)(H2,30,31,33,34,35)
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| InChIKey |
PLOGBNQOJBYSRB-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
Protein ID: PT00980, Aurora kinase A
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT00864, Vascular endothelial growth factor receptor 2