General Information of the Compound
| Compound ID |
CP0377122
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| Compound Name |
(1S,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(Z)-2-hydroxy-2-phenylethenyl]-2-(2-phenylethynyl)purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C29H25N5O4
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| Molecular Weight |
507.55
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(\C=C(/O)c3ccccc3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C29H25N5O4/c1-30-28(38)29-15-19(29)24(25(36)26(29)37)34-16-31-23-20(14-21(35)18-10-6-3-7-11-18)32-22(33-27(23)34)13-12-17-8-4-2-5-9-17/h2-11,14,16,19,24-26,35-37H,15H2,1H3,(H,30,38)/b21-14-/t19-,24-,25+,26+,29+/m1/s1
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| InChIKey |
XDLLKPFLFMZRNM-ONFWOEHCSA-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