General Information of the Compound
| Compound ID |
CP0248466
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| Compound Name |
2-[(2R,4R)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]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 |
C27H34N8O3S
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| Molecular Weight |
550.689
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| Canonical SMILES |
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](C[C@@H]4CO)OC(C)(C)C)cc3)nn3cccc23)n[nH]1
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| InChI |
InChI=1S/C27H34N8O3S/c1-17-12-23(32-31-17)29-25-22-6-5-11-35(22)33-26(30-25)39-21-9-7-18(8-10-21)28-24(37)15-34-14-20(13-19(34)16-36)38-27(2,3)4/h5-12,19-20,36H,13-16H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)/t19-,20-/m1/s1
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| InChIKey |
KZBSEJKXWKPCLO-WOJBJXKFSA-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 = 2390 nM
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