General Information of the Compound
| Compound ID |
CP0248465
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| Compound Name |
2-[(2S,4R)-4-amino-2-(hydroxymethyl)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 |
C23H27N9O2S
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| Molecular Weight |
493.597
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| Canonical SMILES |
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](N)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
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| InChI |
InChI=1S/C23H27N9O2S/c1-14-9-20(29-28-14)26-22-19-3-2-8-32(19)30-23(27-22)35-18-6-4-16(5-7-18)25-21(34)12-31-11-15(24)10-17(31)13-33/h2-9,15,17,33H,10-13,24H2,1H3,(H,25,34)(H2,26,27,28,29,30)/t15-,17+/m1/s1
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| InChIKey |
INFCIXXPAUHEET-WBVHZDCISA-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 = 4700 nM
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TI
LI
LO
TS
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