General Information of the Compound
| Compound ID |
CP0569059
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| Compound Name |
N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide
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| Structure |
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| Formula |
C33H50N10O
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| Molecular Weight |
602.832
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(NC(=O)c4ccc(CN(C)C)cc4)nc23)N2CCN(CC2)C2CCCC2)CC1
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| InChI |
InChI=1S/C33H50N10O/c1-4-39-16-18-40(19-17-39)14-7-15-43-25-34-29-30(42-22-20-41(21-23-42)28-8-5-6-9-28)35-33(36-31(29)43)37-32(44)27-12-10-26(11-13-27)24-38(2)3/h10-13,25,28H,4-9,14-24H2,1-3H3,(H,35,36,37,44)
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| InChIKey |
FGNMEPZMKGGSMD-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: PT02546, Toll-like receptor 8
Protein ID: PT01922, Toll-like receptor 9