General Information of the Compound
| Compound ID |
CP0493012
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| Compound Name |
1-deoxy-1-[6-{4-[(2-trifluoromethyl-phenylcarbamoyl)-methoxy]-phenylamino}-9H-purin-9-yl]-N-ethyl-beta-D-ribofuranuronamide
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| Structure |
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| Formula |
C27H26F3N7O6
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| Molecular Weight |
601.542
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(OCC(=O)Nc4ccccc4C(F)(F)F)cc3)ncnc12
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| InChI |
InChI=1S/C27H26F3N7O6/c1-2-31-25(41)22-20(39)21(40)26(43-22)37-13-34-19-23(32-12-33-24(19)37)35-14-7-9-15(10-8-14)42-11-18(38)36-17-6-4-3-5-16(17)27(28,29)30/h3-10,12-13,20-22,26,39-40H,2,11H2,1H3,(H,31,41)(H,36,38)(H,32,33,35)/t20-,21+,22-,26+/m0/s1
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| InChIKey |
FKKAPMVALLMEGY-IMIIHFCZSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3