General Information of the Compound
| Compound ID |
CP0551602
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| Compound Name |
[4-[2-[[4-(diethylamino)phenyl]methylamino]-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-6-yl]piperazin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C36H50N10O
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| Molecular Weight |
638.865
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| Canonical SMILES |
CCN(CC)c1ccc(CNc2nc(N3CCN(CC3)C(=O)c3ccccc3)c3ncn(CCCN4CCN(CC)CC4)c3n2)cc1
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| InChI |
InChI=1S/C36H50N10O/c1-4-41-19-21-42(22-20-41)17-10-18-46-28-38-32-33(44-23-25-45(26-24-44)35(47)30-11-8-7-9-12-30)39-36(40-34(32)46)37-27-29-13-15-31(16-14-29)43(5-2)6-3/h7-9,11-16,28H,4-6,10,17-27H2,1-3H3,(H,37,39,40)
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| InChIKey |
UDQOHXFSIJIQPF-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