General Information of the Compound
| Compound ID |
CP0416220
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C26H21Cl2N5O2
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| Molecular Weight |
506.393
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
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| InChI |
InChI=1S/C26H21Cl2N5O2/c27-16-5-1-3-14(9-16)7-8-20-31-25(29-12-15-4-2-6-17(28)10-15)21-26(32-20)33(13-30-21)22-18-11-19(18)23(34)24(22)35/h1-6,9-10,13,18-19,22-24,34-35H,11-12H2,(H,29,31,32)/t18-,19+,22+,23+,24-/m0/s1
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| InChIKey |
JBPIBLYOBJVHKF-CQRLQNNPSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3