General Information of the Compound
| Compound ID |
CP0236216
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| Compound Name |
[3-oxo-3-[3-(pyridine-2-carbonylamino)anilino]propyl] 4-phenylpiperazine-1-carbodithioate
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| Structure |
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| Formula |
C26H27N5O2S2
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| Molecular Weight |
505.669
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| Canonical SMILES |
O=C(CCSC(=S)N1CCN(CC1)c1ccccc1)Nc1cccc(NC(=O)c2ccccn2)c1
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| InChI |
InChI=1S/C26H27N5O2S2/c32-24(28-20-7-6-8-21(19-20)29-25(33)23-11-4-5-13-27-23)12-18-35-26(34)31-16-14-30(15-17-31)22-9-2-1-3-10-22/h1-11,13,19H,12,14-18H2,(H,28,32)(H,29,33)
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| InChIKey |
ZORWAVAQHOXTHK-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 31740 nM
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TI
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LO
TS
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