General Information of the Compound
| Compound ID |
CP0389165
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| Compound Name |
4-(5-amino-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 |
C34H37N7O6S
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| Molecular Weight |
671.78
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| Canonical SMILES |
Nc1sc(cc1C(=O)c1ccccc1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C34H37N7O6S/c35-30-23(27(43)21-8-4-3-5-9-21)16-25(48-30)20-10-12-22(13-11-20)33(46)37-15-7-2-1-6-14-36-31-26-32(39-18-38-31)41(19-40-26)34-29(45)28(44)24(17-42)47-34/h3-5,8-13,16,18-19,24,28-29,34,42,44-45H,1-2,6-7,14-15,17,35H2,(H,37,46)(H,36,38,39)/t24-,28-,29-,34-/m1/s1
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| InChIKey |
RSKKOALBKRBUAX-QMEWKUSNSA-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