General Information of the Compound
| Compound ID |
CP0544707
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| Compound Name |
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
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| Structure |
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| Formula |
C28H43N9
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| Molecular Weight |
505.715
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| Canonical SMILES |
CCN1CCN(CC1)c1nc(NCc2ccc(CN(C)C)cc2)nc2n(CCCN3CCCC3)cnc12
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| InChI |
InChI=1S/C28H43N9/c1-4-34-16-18-36(19-17-34)26-25-27(37(22-30-25)15-7-14-35-12-5-6-13-35)32-28(31-26)29-20-23-8-10-24(11-9-23)21-33(2)3/h8-11,22H,4-7,12-21H2,1-3H3,(H,29,31,32)
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| InChIKey |
VWEMXJGXMAQTMM-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: PT02160, Toll-like receptor 7
Protein ID: PT01922, Toll-like receptor 9