General Information of the Compound
| Compound ID |
CP0399317
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| Compound Name |
6-(4-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy)phenyl)-7-hydroxy-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
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| Structure |
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| Formula |
C31H37N5O5
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| Molecular Weight |
559.667
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| Canonical SMILES |
CCCn1c2c(O)c([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
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| InChI |
InChI=1S/C31H37N5O5/c1-3-14-35-28-27(30(39)36(15-4-2)31(35)40)32-26(29(28)38)23-10-12-24(13-11-23)41-21-25(37)34-18-16-33(17-19-34)20-22-8-6-5-7-9-22/h5-13,32,38H,3-4,14-21H2,1-2H3
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| InChIKey |
REAPVGFCEFRXCU-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3