General Information of the Compound
| Compound ID |
CP0891207
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| Compound Name |
2-((5-Chlorothiophen-2-yl)ethynyl)-N-phenethyl-9H-purin-6-amine
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| Structure |
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| Formula |
C19H14ClN5S
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| Molecular Weight |
379.876
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| Canonical SMILES |
Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3nc[nH]c3n2)s1
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| InChI |
InChI=1S/C19H14ClN5S/c20-15-8-6-14(26-15)7-9-16-24-18(17-19(25-16)23-12-22-17)21-11-10-13-4-2-1-3-5-13/h1-6,8,12H,10-11H2,(H2,21,22,23,24,25)
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| InChIKey |
ZJBSNCPQNNTTRY-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: PT01279, Adenosine receptor A3
Protein ID: PT01357, Histamine H2 receptor