General Information of the Compound
| Compound ID |
CP0431163
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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-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C34H39N9O7
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| Molecular Weight |
685.742
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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](Cc4c[nH]c5ccccc45)C(O)=O)cc3)nc12
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| InChI |
InChI=1S/C34H39N9O7/c1-2-36-31(47)28-26(45)27(46)32(50-28)43-17-39-25-29(35)41-34(42-30(25)43)37-14-13-19-9-7-18(8-10-19)11-12-24(44)40-23(33(48)49)15-20-16-38-22-6-4-3-5-21(20)22/h3-10,16-17,23,26-28,32,38,45-46H,2,11-15H2,1H3,(H,36,47)(H,40,44)(H,48,49)(H3,35,37,41,42)/t23-,26+,27-,28+,32-/m1/s1
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| InChIKey |
SLFPVNKYLXEKBK-OVSGKPRASA-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