General Information of the Compound
| Compound ID |
CP0847899
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| Compound Name |
(1S,2R,3S,4R,5S)-4-(6-(bicyclo[2.2.1]heptan-7-ylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C20H25ClN6O3
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| Molecular Weight |
432.912
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| Canonical SMILES |
CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4C5CCC4CC5)nc(Cl)nc31)[C@H](O)[C@@H]2O
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| InChI |
InChI=1S/C20H25ClN6O3/c1-22-18(30)20-6-10(20)13(14(28)15(20)29)27-7-23-12-16(25-19(21)26-17(12)27)24-11-8-2-3-9(11)5-4-8/h7-11,13-15,28-29H,2-6H2,1H3,(H,22,30)(H,24,25,26)/t8?,9?,10-,11?,13-,14+,15+,20-/m1/s1
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| InChIKey |
UUCCRTAQPHYBNO-WIFJAQMLSA-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: PT01827, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3