General Information of the Compound
| Compound ID |
CP0429466
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| Compound Name |
N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
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| Structure |
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| Formula |
C30H36N8O3
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| Molecular Weight |
556.671
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| Canonical SMILES |
CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(NC(=O)Nc3cc(on3)C(C)(C)C)cc2)CC1
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| InChI |
InChI=1S/C30H36N8O3/c1-30(2,3)25-18-27(36-41-25)33-29(40)31-23-11-9-21(10-12-23)24-17-26(35-34-24)32-28(39)22-7-5-20(6-8-22)19-38-15-13-37(4)14-16-38/h5-12,17-18H,13-16,19H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)
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| InChIKey |
TULDPDLFHDYJMU-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: PT01203, ALK tyrosine kinase receptor
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 = 1 nM
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TI
LI
LO
TS
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