General Information of the Compound
| Compound ID |
CP0397699
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| Compound Name |
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
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| Structure |
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| Formula |
C29H28N6O3
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| Molecular Weight |
508.582
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| Canonical SMILES |
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1
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| InChI |
InChI=1S/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34)/t20-,23-,24+,25+,29+/m1/s1
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| InChIKey |
XHVZGOCXMKSHJQ-YUBGWGQWSA-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: PT01279, Adenosine receptor A3