General Information of the Compound
| Compound ID |
CP0496505
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| Compound Name |
6-(4-cyclopentylpiperazin-1-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
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| Structure |
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| Formula |
C31H47N9
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| Molecular Weight |
545.78
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| Canonical SMILES |
CN(C)Cc1ccc(CNc2nc(N3CCN(CC3)C3CCCC3)c3ncn(CCCN4CCCC4)c3n2)cc1
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| InChI |
InChI=1S/C31H47N9/c1-36(2)23-26-12-10-25(11-13-26)22-32-31-34-29(39-20-18-38(19-21-39)27-8-3-4-9-27)28-30(35-31)40(24-33-28)17-7-16-37-14-5-6-15-37/h10-13,24,27H,3-9,14-23H2,1-2H3,(H,32,34,35)
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| InChIKey |
YMTBOSUYNMHIKE-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