General Information of the Compound
| Compound ID |
CP0160241
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| Compound Name |
2-[(3R)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
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| Structure |
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| Formula |
C29H38N10O2S
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| Molecular Weight |
590.758
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| Canonical SMILES |
CN1CCN(CCO[C@@H]2CCN(CC(=O)Nc3ccc(Sc4nc(Nc5cc(C)[nH]n5)c5cccn5n4)cc3)C2)CC1
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| InChI |
InChI=1S/C29H38N10O2S/c1-21-18-26(34-33-21)31-28-25-4-3-10-39(25)35-29(32-28)42-24-7-5-22(6-8-24)30-27(40)20-38-11-9-23(19-38)41-17-16-37-14-12-36(2)13-15-37/h3-8,10,18,23H,9,11-17,19-20H2,1-2H3,(H,30,40)(H2,31,32,33,34,35)/t23-/m1/s1
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| InChIKey |
UMXZZNNMKDFYAG-HSZRJFAPSA-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: PT01223, Aurora kinase B
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 29.8 nM
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TI
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LO
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