General Information of the Compound
| Compound ID |
CP0389138
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| Compound Name |
3-(4-benzoylthiophen-2-yl)-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
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| Structure |
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| Formula |
C34H36N6O6S
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| Molecular Weight |
656.765
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3cccc(c3)-c3cc(cs3)C(=O)c3ccccc3)ncnc12
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| InChI |
InChI=1S/C34H36N6O6S/c41-17-25-29(43)30(44)34(46-25)40-20-39-27-31(37-19-38-32(27)40)35-13-6-1-2-7-14-36-33(45)23-12-8-11-22(15-23)26-16-24(18-47-26)28(42)21-9-4-3-5-10-21/h3-5,8-12,15-16,18-20,25,29-30,34,41,43-44H,1-2,6-7,13-14,17H2,(H,36,45)(H,35,37,38)/t25-,29-,30-,34-/m1/s1
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| InChIKey |
VNLXNZKBNFBWLX-DBBYQSBISA-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3