General Information of the Compound
| Compound ID |
CP0875485
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| Compound Name |
N-(3-Chlorobenzyl)-2-((5-chlorothiophen-2-yl)ethynyl)-9H-purin-6-amine
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| Structure |
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| Formula |
C18H11Cl2N5S
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| Molecular Weight |
400.294
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| Canonical SMILES |
Clc1cccc(CNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)c1
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| InChI |
InChI=1S/C18H11Cl2N5S/c19-12-3-1-2-11(8-12)9-21-17-16-18(23-10-22-16)25-15(24-17)7-5-13-4-6-14(20)26-13/h1-4,6,8,10H,9H2,(H2,21,22,23,24,25)
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| InChIKey |
YLUPQKCHATVQQM-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: PT02026, Alpha-2B adrenergic receptor
Protein ID: PT04903, Sigma intracellular receptor 2