General Information of the Compound
| Compound ID |
CP0438037
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(3-fluorophenyl)ethylamino]-2-[2-(5-fluorothiophen-2-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C25H21F2N5O2S
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| Molecular Weight |
493.539
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| Canonical SMILES |
O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCCc3cccc(F)c3)nc(nc12)C#Cc1ccc(F)s1
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| InChI |
InChI=1S/C25H21F2N5O2S/c26-14-3-1-2-13(10-14)8-9-28-24-20-25(31-19(30-24)7-5-15-4-6-18(27)35-15)32(12-29-20)21-16-11-17(16)22(33)23(21)34/h1-4,6,10,12,16-17,21-23,33-34H,8-9,11H2,(H,28,30,31)/t16-,17+,21+,22+,23-/m0/s1
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| InChIKey |
WABJXTYSEMVVSX-ZVGWPWKESA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3