General Information of the Compound
| Compound ID |
CP0496711
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| Compound Name |
6-(4-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-ylsulfonyl)phenyl)-3-methyl-1-propyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
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| Structure |
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| Formula |
C28H31N5O6S
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| Molecular Weight |
565.652
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| Canonical SMILES |
CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
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| InChI |
InChI=1S/C28H31N5O6S/c1-3-10-33-23-16-22(29-26(23)27(34)30(2)28(33)35)20-5-7-21(8-6-20)40(36,37)32-13-11-31(12-14-32)17-19-4-9-24-25(15-19)39-18-38-24/h4-9,15-16,29H,3,10-14,17-18H2,1-2H3
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| InChIKey |
DJEKAJRWTYNFPX-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: PT00840, Adenosine receptor A1
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3