General Information of the Compound
| Compound ID |
CP0408804
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| Compound Name |
4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-cyclohexanecarboxylic acid (2-dimethylamino-ethyl)-amide
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| Formula |
C22H36N6O3
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| Molecular Weight |
432.569
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| Canonical SMILES |
CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)[C@H]1CC[C@@H](CC1)C(=O)NCCN(C)C
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| InChI |
InChI=1S/C22H36N6O3/c1-5-12-27-19-17(21(30)28(13-6-2)22(27)31)24-18(25-19)15-7-9-16(10-8-15)20(29)23-11-14-26(3)4/h15-16H,5-14H2,1-4H3,(H,23,29)(H,24,25)/t15-,16-
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| InChIKey |
TXELAPVVYAWXKZ-WKILWMFISA-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