General Information of the Compound
| Compound ID |
CP0496503
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| Compound Name |
6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-fluorophenyl)methyl]purin-2-amine
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| Structure |
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| Formula |
C27H40FN9
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| Molecular Weight |
509.678
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(NCc4ccc(F)cc4)nc23)N2CCN(CC)CC2)CC1
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| InChI |
InChI=1S/C27H40FN9/c1-3-33-12-14-35(15-13-33)10-5-11-37-21-30-24-25(36-18-16-34(4-2)17-19-36)31-27(32-26(24)37)29-20-22-6-8-23(28)9-7-22/h6-9,21H,3-5,10-20H2,1-2H3,(H,29,31,32)
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| InChIKey |
ROJNFAZLOHMTQC-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