General Information of the Compound
| Compound ID |
CP0047143
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C20H18ClN5O3S
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| Molecular Weight |
443.916
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
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| InChI |
InChI=1S/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1
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| InChIKey |
IIRQTDSUWBJPCW-XDMUNQMFSA-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: PT05025, Adenosine receptor A3
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3