General Information of the Compound
| Compound ID |
CP0636016
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| Compound Name |
2-(3-acetamido-4-chlorophenylamino)-2-methyl-N-(6H-thiazolo[5,4-e]indazol-2-yl)propanamide
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| Structure |
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| Formula |
C20H19ClN6O2S
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| Molecular Weight |
442.932
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| Canonical SMILES |
CC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
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| InChI |
InChI=1S/C20H19ClN6O2S/c1-10(28)23-16-8-11(4-5-13(16)21)26-20(2,3)18(29)25-19-24-15-7-6-14-12(9-22-27-14)17(15)30-19/h4-9,26H,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)
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| InChIKey |
UCVRLTXXBKZAOV-UHFFFAOYSA-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: PT00980, Aurora kinase A
Protein ID: PT02377, Beta-adrenergic receptor kinase 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 4600 nM
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| CL000145 | NCI-H460 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1100 nM
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TI
LI
LO
TS
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