General Information of the Compound
| Compound ID |
CP0641297
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| Compound Name |
N-(5-ethyl-3-isoxazolyl)-N'-[4-(2-[6-(4-ethylpiperazino)-2-methyl-4-pyrimidinyl]amino-1,3-thiazol-5-yl)phenyl]urea
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| Structure |
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| Formula |
C26H31N9O2S
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| Molecular Weight |
533.662
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| Canonical SMILES |
CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
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| InChI |
InChI=1S/C26H31N9O2S/c1-4-20-14-23(33-37-20)31-25(36)30-19-8-6-18(7-9-19)21-16-27-26(38-21)32-22-15-24(29-17(3)28-22)35-12-10-34(5-2)11-13-35/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,27,28,29,32)(H2,30,31,33,36)
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| InChIKey |
DXJBIXWCJZKEHQ-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: PT00888, Mast/stem cell growth factor receptor Kit
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000100 | U-937 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 1100 nM
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TI
LI
LO
TS
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| CL000122 | GIST-T1 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 3.2 nM
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TI
LI
LO
TS
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