General Information of the Compound
| Compound ID |
CP0412431
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| Compound Name |
6-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C28H27FN4O5
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| Molecular Weight |
518.545
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| Canonical SMILES |
Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCC(CC2)C(=O)c2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C28H27FN4O5/c1-31-23-15-22(30-25(23)27(36)32(2)28(31)37)17-5-9-21(10-6-17)38-16-24(34)33-13-11-19(12-14-33)26(35)18-3-7-20(29)8-4-18/h3-10,15,19,30H,11-14,16H2,1-2H3
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| InChIKey |
NCGWALJTIUYMBB-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