General Information of the Compound
| Compound ID |
CP0382847
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-methoxypurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C20H18ClN5O4S
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| Molecular Weight |
459.915
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(OC)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C20H18ClN5O4S/c1-22-19(29)20-7-10(20)14(15(27)16(20)28)26-8-23-13-17(26)24-12(25-18(13)30-2)6-4-9-3-5-11(21)31-9/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,29)/t10-,14-,15+,16+,20+/m1/s1
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| InChIKey |
AHQPOYBHVLTGSB-AQPYCOETSA-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: PT05120, Transmembrane domain-containing protein TMIGD3