General Information of the Compound
| Compound ID |
CP0578338
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| Compound Name |
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methoxyphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C33H43N9O2
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| Molecular Weight |
597.768
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(NCc4ccc(OC)cc4)nc23)N2CCN(CC2)C(=O)c2ccccc2)CC1
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| InChI |
InChI=1S/C33H43N9O2/c1-3-38-16-18-39(19-17-38)14-7-15-42-25-35-29-30(40-20-22-41(23-21-40)32(43)27-8-5-4-6-9-27)36-33(37-31(29)42)34-24-26-10-12-28(44-2)13-11-26/h4-6,8-13,25H,3,7,14-24H2,1-2H3,(H,34,36,37)
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| InChIKey |
XTGHVTLAJWMXAC-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