General Information of the Compound
| Compound ID |
CP0762474
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| Compound Name |
2-((5-Chlorothiophen-2-yl)ethynyl)-N-(4-hydroxy-3-methoxyphenethyl)-9H-purin-6-amine
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| Structure |
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| Formula |
C20H16ClN5O2S
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| Molecular Weight |
425.901
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| Canonical SMILES |
COc1cc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)ccc1O
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| InChI |
InChI=1S/C20H16ClN5O2S/c1-28-15-10-12(2-5-14(15)27)8-9-22-19-18-20(24-11-23-18)26-17(25-19)7-4-13-3-6-16(21)29-13/h2-3,5-6,10-11,27H,8-9H2,1H3,(H2,22,23,24,25,26)
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| InChIKey |
YFYHPWYFTLJMAL-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: PT01279, Adenosine receptor A3
Protein ID: PT04903, Sigma intracellular receptor 2