General Information of the Compound
| Compound ID |
CP0204629
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-chloro-6-[di(cyclobutyl)methylamino]purin-9-yl]-1-[(2-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C27H31ClFN5O2S
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| Molecular Weight |
544.096
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| Canonical SMILES |
O[C@@H]1[C@H](O)[C@]2(CSc3ccccc3F)C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc12
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| InChI |
InChI=1S/C27H31ClFN5O2S/c28-26-32-24(31-19(14-5-3-6-14)15-7-4-8-15)20-25(33-26)34(13-30-20)21-16-11-27(16,23(36)22(21)35)12-37-18-10-2-1-9-17(18)29/h1-2,9-10,13-16,19,21-23,35-36H,3-8,11-12H2,(H,31,32,33)/t16-,21-,22+,23+,27+/m1/s1
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| InChIKey |
XYKICRBHOLYQGR-HCCBAUPYSA-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: PT05020, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3