General Information of the Compound
| Compound ID |
CP0430041
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| Compound Name |
1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(2R)-oxolan-2-yl]amino]purin-2-yl]-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
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| Structure |
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| Formula |
C25H27FN8O6
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| Molecular Weight |
554.539
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H]3CCCO3)nc(nc12)-n1cc(cn1)C(=O)NCc1ccc(F)cc1
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| InChI |
InChI=1S/C25H27FN8O6/c26-15-5-3-13(4-6-15)8-27-23(38)14-9-29-34(10-14)25-31-21(30-17-2-1-7-39-17)18-22(32-25)33(12-28-18)24-20(37)19(36)16(11-35)40-24/h3-6,9-10,12,16-17,19-20,24,35-37H,1-2,7-8,11H2,(H,27,38)(H,30,31,32)/t16-,17-,19-,20-,24-/m1/s1
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| InChIKey |
PLHMVORQBRPVOS-BNCYDMKUSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3