General Information of the Compound
| Compound ID |
CP0543988
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[[(1S,2R)-2-phenylcyclopropyl]amino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C26H22ClN5O2S
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| Molecular Weight |
504.015
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C26H22ClN5O2S/c27-19-8-6-14(35-19)7-9-20-30-25(29-18-11-15(18)13-4-2-1-3-5-13)21-26(31-20)32(12-28-21)22-16-10-17(16)23(33)24(22)34/h1-6,8,12,15-18,22-24,33-34H,10-11H2,(H,29,30,31)/t15-,16+,17-,18+,22-,23-,24+/m1/s1
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| InChIKey |
ZJRBBCPVLLPWIQ-FLPYBPNLSA-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