General Information of the Compound
| Compound ID |
CP0448232
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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]phenyl]acetic acid
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| Structure |
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| Formula |
C26H35N9O6
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| Molecular Weight |
569.623
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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)cc3)nc12
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| InChI |
InChI=1S/C26H35N9O6/c1-2-28-24(40)21-19(38)20(39)25(41-21)35-14-30-18-22(27)31-26(32-23(18)35)29-7-8-33-9-11-34(12-10-33)16-5-3-15(4-6-16)13-17(36)37/h3-6,14,19-21,25,38-39H,2,7-13H2,1H3,(H,28,40)(H,36,37)(H3,27,29,31,32)/t19-,20+,21-,25+/m0/s1
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| InChIKey |
KTNUWYYHFXCLOM-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