General Information of the Compound
| Compound ID |
CP0386542
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| Compound Name |
1-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]octane-1-carbonyl]-piperidine-4-carboxylic acid
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| Formula |
C26H37N5O5
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| Molecular Weight |
499.612
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)N1CCC(CC1)C(O)=O
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| InChI |
InChI=1S/C26H37N5O5/c1-3-13-30-19-18(20(32)31(14-4-2)24(30)36)27-22(28-19)25-7-10-26(11-8-25,12-9-25)23(35)29-15-5-17(6-16-29)21(33)34/h17H,3-16H2,1-2H3,(H,27,28)(H,33,34)/t25-,26+
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| InChIKey |
RZGMWSOSODPDDA-WMPKNSHKSA-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