General Information of the Compound
| Compound ID |
CP0500237
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| Compound Name |
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C32H40FN9O
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| Molecular Weight |
585.732
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(NCc4ccc(F)cc4)nc23)N2CCN(CC2)C(=O)c2ccccc2)CC1
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| InChI |
InChI=1S/C32H40FN9O/c1-2-38-15-17-39(18-16-38)13-6-14-42-24-35-28-29(36-32(37-30(28)42)34-23-25-9-11-27(33)12-10-25)40-19-21-41(22-20-40)31(43)26-7-4-3-5-8-26/h3-5,7-12,24H,2,6,13-23H2,1H3,(H,34,36,37)
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| InChIKey |
PPPPZTZUYGNFRJ-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