General Information of the Compound
| Compound ID |
CP0442231
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| Compound Name |
1N-methyl-4-[2-chloro-6-(2-chloro-5-iodobenzylamino)-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 |
C20H19Cl2IN6O3
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| Molecular Weight |
589.221
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cc(I)ccc3Cl)nc(Cl)nc12
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| InChI |
InChI=1S/C20H19Cl2IN6O3/c1-24-18(32)20-5-10(20)13(14(30)15(20)31)29-7-26-12-16(27-19(22)28-17(12)29)25-6-8-4-9(23)2-3-11(8)21/h2-4,7,10,13-15,30-31H,5-6H2,1H3,(H,24,32)(H,25,27,28)/t10-,13-,14+,15+,20-/m1/s1
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| InChIKey |
XZCOZCPAEZROHY-WRQNOASSSA-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