General Information of the Compound
| Compound ID |
CP0891206
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| Compound Name |
N-((1R,2S,4S)-Bicyclo[2.2.1]heptan-2-yl)-2-((5-chlorothiophen-2-yl)ethynyl)-9H-purin-6-amine
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| Structure |
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| Formula |
C18H16ClN5S
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| Molecular Weight |
369.881
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| Canonical SMILES |
Clc1ccc(C#Cc2nc(N[C@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)s1
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| InChI |
InChI=1S/C18H16ClN5S/c19-14-5-3-12(25-14)4-6-15-23-17-16(20-9-21-17)18(24-15)22-13-8-10-1-2-11(13)7-10/h3,5,9-11,13H,1-2,7-8H2,(H2,20,21,22,23,24)/t10-,11+,13-/m0/s1
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| InChIKey |
ZLZOXDIZMGUNRB-LOWVWBTDSA-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