General Information of the Compound
| Compound ID |
CP0448236
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| Compound Name |
2-[4-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]piperazin-1-yl]-3-bromophenyl]acetic acid
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| Structure |
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| Formula |
C26H34BrN9O6
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| Molecular Weight |
648.519
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(CC(O)=O)cc3Br)nc12
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| InChI |
InChI=1S/C26H34BrN9O6/c1-2-29-24(41)21-19(39)20(40)25(42-21)36-13-31-18-22(28)32-26(33-23(18)36)30-5-6-34-7-9-35(10-8-34)16-4-3-14(11-15(16)27)12-17(37)38/h3-4,11,13,19-21,25,39-40H,2,5-10,12H2,1H3,(H,29,41)(H,37,38)(H3,28,30,32,33)/t19-,20+,21-,25+/m0/s1
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| InChIKey |
OXDQFSDLOJUORN-UGCAPWQASA-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