General Information of the Compound
| Compound ID |
CP0411062
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| Compound Name |
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(oxan-4-ylmethylsulfonyl)piperazin-1-yl]purine
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| Structure |
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| Formula |
C27H28Cl2N6O3S
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| Molecular Weight |
587.533
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| Canonical SMILES |
Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCN(CC1)S(=O)(=O)CC1CCOCC1)-c1ccccc1Cl
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| InChI |
InChI=1S/C27H28Cl2N6O3S/c28-20-5-7-21(8-6-20)35-25(22-3-1-2-4-23(22)29)32-24-26(30-18-31-27(24)35)33-11-13-34(14-12-33)39(36,37)17-19-9-15-38-16-10-19/h1-8,18-19H,9-17H2
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| InChIKey |
CQKLRJJXLQFUGR-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: PT01298, Cannabinoid receptor 1
Protein ID: PT00834, Cannabinoid receptor 2