General Information of the Compound
| Compound ID |
CP0412426
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| Compound Name |
benzyl 4-[2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetyl]piperazine-1-carboxylate
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| Structure |
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| Formula |
C32H37N5O6
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| Molecular Weight |
587.677
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| Canonical SMILES |
CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)C(=O)OCc2ccccc2)cc1
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| InChI |
InChI=1S/C32H37N5O6/c1-3-14-36-27-20-26(33-29(27)30(39)37(15-4-2)31(36)40)24-10-12-25(13-11-24)42-22-28(38)34-16-18-35(19-17-34)32(41)43-21-23-8-6-5-7-9-23/h5-13,20,33H,3-4,14-19,21-22H2,1-2H3
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| InChIKey |
WQNHFQJVMCIZLP-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b