General Information of the Compound
| Compound ID |
CP0414701
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| Compound Name |
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[4-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]urea
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| Structure |
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| Formula |
C29H38N10O3
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| Molecular Weight |
574.69
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| Canonical SMILES |
Cc1nc(Nc2cc(n[nH]2)-c2ccc(CNC(=O)Nc3cc(on3)C(C)(C)C)cc2)cc(n1)N1CCN(CCO)CC1
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| InChI |
InChI=1S/C29H38N10O3/c1-19-31-24(17-27(32-19)39-11-9-38(10-12-39)13-14-40)33-25-15-22(35-36-25)21-7-5-20(6-8-21)18-30-28(41)34-26-16-23(42-37-26)29(2,3)4/h5-8,15-17,40H,9-14,18H2,1-4H3,(H2,30,34,37,41)(H2,31,32,33,35,36)
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| InChIKey |
PJQVRCVOTATLHM-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000071 | MOLM-13 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 5 nM
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