General Information of the Compound
| Compound ID |
CP0551604
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| Compound Name |
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-pyrrolidin-1-ylpurin-6-yl]piperazin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C29H41N9O
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| Molecular Weight |
531.709
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(nc23)N2CCCC2)N2CCN(CC2)C(=O)c2ccccc2)CC1
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| InChI |
InChI=1S/C29H41N9O/c1-2-33-15-17-34(18-16-33)11-8-14-38-23-30-25-26(31-29(32-27(25)38)37-12-6-7-13-37)35-19-21-36(22-20-35)28(39)24-9-4-3-5-10-24/h3-5,9-10,23H,2,6-8,11-22H2,1H3
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| InChIKey |
JCRYRLATIWDLDM-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