General Information of the Compound
| Compound ID |
CP0203398
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| Compound Name |
2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)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 |
C25H30N8O4S
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| Molecular Weight |
538.634
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| Canonical SMILES |
COCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
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| InChI |
InChI=1S/C25H30N8O4S/c1-16-12-22(30-29-16)27-24-19-4-3-9-33(19)31-25(28-24)38-18-7-5-17(6-8-18)26-23(35)15-32-13-20(34)21(14-32)37-11-10-36-2/h3-9,12,20-21,34H,10-11,13-15H2,1-2H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
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| InChIKey |
BFSNADDVVFYGDC-SFTDATJTSA-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 = 25 nM
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TI
LI
LO
TS
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