General Information of the Compound
| Compound ID |
CP0422751
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| Compound Name |
1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2-ylethynyl]-cycloheptanol
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| Structure |
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| Formula |
C21H22FN5O
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| Molecular Weight |
379.439
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| Canonical SMILES |
Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCCC1)-c1cccc(F)c1
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| InChI |
InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)
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| InChIKey |
WGYABTABLJZAOC-UHFFFAOYSA-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