General Information of the Compound
| Compound ID |
CP0946355
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| Compound Name |
(1S,2S)-2-((2-((5-Chlorothiophen-2-yl)ethynyl)-9H-purin-6-yl)amino)cyclopentan-1-ol
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| Structure |
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| Formula |
C16H14ClN5OS
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| Molecular Weight |
359.842
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| Canonical SMILES |
O[C@H]1CCC[C@@H]1Nc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
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| InChI |
InChI=1S/C16H14ClN5OS/c17-12-6-4-9(24-12)5-7-13-21-15-14(18-8-19-15)16(22-13)20-10-2-1-3-11(10)23/h4,6,8,10-11,23H,1-3H2,(H2,18,19,20,21,22)/t10-,11-/m0/s1
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| InChIKey |
LQEBSTGWBDEIFR-QWRGUYRKSA-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: PT01279, Adenosine receptor A3