General Information of the Compound
| Compound ID |
CP0383879
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| Compound Name |
2-(6-benzoxypurin-9-yl)-1-[4-(2,4,6-trimethylbenzyl)piperazino]ethanone
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| Structure |
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| Formula |
C28H32N6O2
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| Molecular Weight |
484.604
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| Canonical SMILES |
Cc1cc(C)c(CN2CCN(CC2)C(=O)Cn2cnc3c(OCc4ccccc4)ncnc23)c(C)c1
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| InChI |
InChI=1S/C28H32N6O2/c1-20-13-21(2)24(22(3)14-20)15-32-9-11-33(12-10-32)25(35)16-34-19-31-26-27(34)29-18-30-28(26)36-17-23-7-5-4-6-8-23/h4-8,13-14,18-19H,9-12,15-17H2,1-3H3
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| InChIKey |
OHXYGRXPONZZPF-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3