General Information of the Compound
| Compound ID |
CP0442071
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| Compound Name |
2-[(4-acetylphenyl)ethynyl]-N6-methoxy-5'-N-ethylcarboxamidoadenosine
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| Structure |
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| Formula |
C23H24N6O6
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| Molecular Weight |
480.481
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(nc12)C#Cc1ccc(cc1)C(C)=O
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| InChI |
InChI=1S/C23H24N6O6/c1-4-24-22(33)19-17(31)18(32)23(35-19)29-11-25-16-20(28-34-3)26-15(27-21(16)29)10-7-13-5-8-14(9-6-13)12(2)30/h5-6,8-9,11,17-19,23,31-32H,4H2,1-3H3,(H,24,33)(H,26,27,28)/t17-,18+,19-,23+/m0/s1
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| InChIKey |
PBMGVMMGAHJOMZ-QPXQOZNCSA-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: PT01279, Adenosine receptor A3