General Information of the Compound
| Compound ID |
CP0440591
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C21H27ClN6O4
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| Molecular Weight |
462.938
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| Canonical SMILES |
OCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)nc(Cl)nc12
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| InChI |
InChI=1S/C21H27ClN6O4/c22-20-26-17(25-12-6-9-1-2-10(12)5-9)13-18(27-20)28(8-24-13)14-11-7-21(11,16(31)15(14)30)19(32)23-3-4-29/h8-12,14-16,29-31H,1-7H2,(H,23,32)(H,25,26,27)/t9-,10+,11+,12-,14+,15-,16-,21-/m0/s1
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| InChIKey |
AWXOZEOHMQXOAJ-NQNJJODYSA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3