General Information of the Compound
| Compound ID |
CP0475658
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| Compound Name |
(2R)-2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C32H38N8O7
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| Molecular Weight |
646.705
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)N[C@H](Cc4ccccc4)C(O)=O)cc3)nc12
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| InChI |
InChI=1S/C32H38N8O7/c1-2-34-29(44)26-24(42)25(43)30(47-26)40-17-36-23-27(33)38-32(39-28(23)40)35-15-14-19-10-8-18(9-11-19)12-13-22(41)37-21(31(45)46)16-20-6-4-3-5-7-20/h3-11,17,21,24-26,30,42-43H,2,12-16H2,1H3,(H,34,44)(H,37,41)(H,45,46)(H3,33,35,38,39)/t21-,24+,25-,26+,30-/m1/s1
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| InChIKey |
SAEBJQAMGQRLES-IFKFFLRYSA-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