General Information of the Compound
| Compound ID |
CP0395703
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| Compound Name |
methyl 1-[6-(dicyclopropylmethylamino)-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]pyrazole-4-carboxylate
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| Structure |
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| Formula |
C23H27N7O4
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| Molecular Weight |
465.514
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| Canonical SMILES |
COC(=O)c1cnn(c1)-c1nc(NC(C2CC2)C2CC2)c2ncn([C@@H]3[C@H]4C[C@H]4[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C23H27N7O4/c1-34-22(33)12-7-25-30(8-12)23-27-20(26-15(10-2-3-10)11-4-5-11)16-21(28-23)29(9-24-16)17-13-6-14(13)18(31)19(17)32/h7-11,13-15,17-19,31-32H,2-6H2,1H3,(H,26,27,28)/t13-,14+,17+,18+,19-/m0/s1
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| InChIKey |
YBDZYTKFWCAUDK-MFVLPEOLSA-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: PT01279, Adenosine receptor A3