General Information of the Compound
| Compound ID |
CP0495993
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| Compound Name |
2-((4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl)(methyl)amino)acetic acid
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| Formula |
C24H35N5O5
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| Molecular Weight |
473.574
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)N(C)CC(=O)OC
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| InChI |
InChI=1S/C24H35N5O5/c1-5-13-28-18-17(19(31)29(14-6-2)22(28)33)25-20(26-18)23-7-10-24(11-8-23,12-9-23)21(32)27(3)15-16(30)34-4/h5-15H2,1-4H3,(H,25,26)/t23-,24+
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| InChIKey |
BBAIDTHZIBWSIU-PSWAGMNNSA-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