General Information of the Compound
| Compound ID |
CP0377242
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| Compound Name |
4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2-yl]-2-methyl-but-3-yn-2-ol
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| Structure |
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| Formula |
C17H16FN5O
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| Molecular Weight |
325.347
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| Canonical SMILES |
Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1
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| InChI |
InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)
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| InChIKey |
UWDBBNIVTAVDGD-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
Protein ID: PT01279, Adenosine receptor A3