General Information of the Compound
| Compound ID |
CP0430099
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| Compound Name |
2-ethoxyacetic acid [7-[(2-ethoxy-1-oxoethyl)amino]-1,2-dimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] ester
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| Structure |
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| Formula |
C27H33NO8S
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| Molecular Weight |
531.627
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| Canonical SMILES |
CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc12
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| InChI |
InChI=1S/C27H33NO8S/c1-6-34-14-23(30)28-19-10-8-16-12-21(36-24(31)15-35-7-2)26(32-3)27(33-4)25(16)17-9-11-22(37-5)20(29)13-18(17)19/h9,11-13,19H,6-8,10,14-15H2,1-5H3,(H,28,30)
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| InChIKey |
NGSBHZFTKFWKBZ-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: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06124, Paired box protein Pax-8