General Information of the Compound
| Compound ID |
CP0437168
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(4-chloro-2-fluoroanilino)-2-(3,5-dimethylphenyl)purin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
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| Structure |
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| Formula |
C29H29ClFN7O3
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| Molecular Weight |
578.048
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| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(Nc4ccc(Cl)cc4F)nc(nc23)-c2cc(C)cc(C)c2)n1
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| InChI |
InChI=1S/C29H29ClFN7O3/c1-14-7-15(2)9-18(8-14)26-34-27(33-21-6-5-19(30)11-20(21)31)23-28(35-26)37(13-32-23)29-25(40)24(39)22(41-29)12-38-17(4)10-16(3)36-38/h5-11,13,22,24-25,29,39-40H,12H2,1-4H3,(H,33,34,35)/t22-,24-,25-,29-/m1/s1
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| InChIKey |
QKIBRDGEKNXZLL-UQCYUJMQSA-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