General Information of the Compound
| Compound ID |
CP0076890
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| Compound Name |
(2S,3S,4R,5R)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
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| Structure |
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| Formula |
C18H17ClN6O4S
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| Molecular Weight |
448.892
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| Canonical SMILES |
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C18H17ClN6O4S/c1-20-15-11-16(24-10(23-15)6-4-8-3-5-9(19)30-8)25(7-22-11)18-13(27)12(26)14(29-18)17(28)21-2/h3,5,7,12-14,18,26-27H,1-2H3,(H,21,28)(H,20,23,24)/t12-,13+,14-,18+/m0/s1
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| InChIKey |
MTSSGMWKEDEGAV-MOROJQBDSA-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: PT05020, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3