General Information of the Compound
| Compound ID |
CP0402364
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| Compound Name |
3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methyl-9H-purin-8-yl]-benzonitrile
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| Structure |
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| Formula |
C21H20N6O
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| Molecular Weight |
372.432
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| Canonical SMILES |
Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
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| InChI |
InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
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| InChIKey |
KEDWXTLTOUMRQH-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