General Information of the Compound
| Compound ID |
CP0393494
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| Compound Name |
methyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
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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 |
CNc1nc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)OC)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10-,14-,15+,16+,20+/m1/s1
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| InChIKey |
OXHKHNQYCDYUIU-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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT03401, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3