General Information of the Compound
| Compound ID |
CP0016229
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| Compound Name |
N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
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| Structure |
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| Formula |
C31H37N7O5
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| Molecular Weight |
587.681
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| Canonical SMILES |
CC(C)(C)c1cc(NC(=O)NCc2ccc(cc2)-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)no1
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| InChI |
InChI=1S/C31H37N7O5/c1-31(2,3)26-19-28(37-43-26)34-30(40)32-20-21-4-6-22(7-5-21)25-18-27(36-35-25)33-29(39)23-8-10-24(11-9-23)42-17-14-38-12-15-41-16-13-38/h4-11,18-19H,12-17,20H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39)
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| InChIKey |
GEDYWUPVBNHAFW-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 | |
| CL000002 | K-562 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 11800 nM
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| CL000071 | MOLM-13 | Homo sapiens (Human) | 1 |
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GI50 = 3 nM
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