General Information of the Compound
| Compound ID |
CP0894597
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| Compound Name |
3-[4-(1,3-Bis-cyclohexylmethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylic acid
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| Structure |
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| Formula |
C28H34N4O4
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| Molecular Weight |
490.604
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| Canonical SMILES |
O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1
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| InChI |
InChI=1S/C28H34N4O4/c33-23(34)16-13-19-11-14-22(15-12-19)25-29-24-26(30-25)31(17-20-7-3-1-4-8-20)28(36)32(27(24)35)18-21-9-5-2-6-10-21/h11-16,20-21H,1-10,17-18H2,(H,29,30)(H,33,34)/b16-13+
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| InChIKey |
LERWZBXJAOSNBN-DTQAZKPQSA-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