General Information of the Compound
| Compound ID |
CP0442233
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| Compound Name |
1N-methyl-4-[6-(2-carbamoylmethoxy-5-chlorobenzylamino)-2-chloro-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C22H23Cl2N7O5
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| Molecular Weight |
536.376
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(Cl)ccc3OCC(N)=O)nc(Cl)nc12
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| InChI |
InChI=1S/C22H23Cl2N7O5/c1-26-20(35)22-5-11(22)15(16(33)17(22)34)31-8-28-14-18(29-21(24)30-19(14)31)27-6-9-4-10(23)2-3-12(9)36-7-13(25)32/h2-4,8,11,15-17,33-34H,5-7H2,1H3,(H2,25,32)(H,26,35)(H,27,29,30)/t11-,15-,16+,17+,22-/m1/s1
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| InChIKey |
ZWRNXJPEIGVJQX-DYBQNUGTSA-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