General Information of the Compound
| Compound ID |
CP0386541
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| Compound Name |
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]-acrylic acid
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| Formula |
C22H30N4O4
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| Molecular Weight |
414.506
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)\C=C\C(O)=O
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| InChI |
InChI=1S/C22H30N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h5-6H,3-4,7-14H2,1-2H3,(H,23,24)(H,27,28)/b6-5+/t21-,22-
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| InChIKey |
VPQZQQILWCCMPS-UYGKQXMSSA-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