General Information of the Compound
| Compound ID |
CP0569175
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| Compound Name |
N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
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| Structure |
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| Formula |
C31H50N10
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| Molecular Weight |
562.811
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| Canonical SMILES |
CCN(CC)c1ccc(CNc2nc(N3CCN(CC)CC3)c3ncn(CCCN4CCN(CC)CC4)c3n2)cc1
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| InChI |
InChI=1S/C31H50N10/c1-5-36-16-18-38(19-17-36)14-9-15-41-25-33-28-29(40-22-20-37(6-2)21-23-40)34-31(35-30(28)41)32-24-26-10-12-27(13-11-26)39(7-3)8-4/h10-13,25H,5-9,14-24H2,1-4H3,(H,32,34,35)
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| InChIKey |
NSRJPHPTKYQXQV-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