General Information of the Compound
| Compound ID |
CP0529965
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3,4-difluorophenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C25H20ClF2N5O2S
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| Molecular Weight |
527.984
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(F)c(F)c3)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C25H20ClF2N5O2S/c26-18-5-2-13(36-18)3-6-19-31-24(29-8-7-12-1-4-16(27)17(28)9-12)20-25(32-19)33(11-30-20)21-14-10-15(14)22(34)23(21)35/h1-2,4-5,9,11,14-15,21-23,34-35H,7-8,10H2,(H,29,31,32)/t14-,15+,21+,22+,23-/m0/s1
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| InChIKey |
MADVTRFZNIIMLW-DQBUQMPGSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3