General Information of the Compound
| Compound ID |
CP0713838
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| Compound Name |
E/Z-(S,E)-2-(3-tert-butoxy-4-(hydroxyimino)pyrrolidin-1-yl)-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-ylthio)phenyl)acetamide
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| Structure |
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| Formula |
C26H31N9O3S
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| Molecular Weight |
549.661
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| Canonical SMILES |
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(=NO)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
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| InChI |
InChI=1S/C26H31N9O3S/c1-16-12-22(31-30-16)28-24-20-6-5-11-35(20)32-25(29-24)39-18-9-7-17(8-10-18)27-23(36)15-34-13-19(33-37)21(14-34)38-26(2,3)4/h5-12,21,37H,13-15H2,1-4H3,(H,27,36)(H2,28,29,30,31,32)/t21-/m0/s1
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| InChIKey |
YYFZPPMJHCVHFH-NRFANRHFSA-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 = 8 nM
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TI
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LO
TS
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