General Information of the Compound
| Compound ID |
CP0856049
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| Compound Name |
N-(3,4-Dimethyl-2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylamide
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| Structure |
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| Formula |
C26H28N6O5
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| Molecular Weight |
504.547
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| Canonical SMILES |
CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
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| InChI |
InChI=1S/C26H28N6O5/c1-5-13-30-22-20(25(36)31(14-6-2)26(30)37)27-21(28-22)18-10-7-17(8-11-18)9-12-19(33)29-32-23(34)15(3)16(4)24(32)35/h7-12H,5-6,13-14H2,1-4H3,(H,27,28)(H,29,33)/b12-9+
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| InChIKey |
BVIGNHBNZOHTOP-FMIVXFBMSA-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