General Information of the Compound
| Compound ID |
CP0452790
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-benzylpiperazin-1-yl)ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C25H35N9O4
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| Molecular Weight |
525.614
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(Cc4ccccc4)CC3)nc12
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| InChI |
InChI=1S/C25H35N9O4/c1-2-27-23(37)20-18(35)19(36)24(38-20)34-15-29-17-21(26)30-25(31-22(17)34)28-8-9-32-10-12-33(13-11-32)14-16-6-4-3-5-7-16/h3-7,15,18-20,24,35-36H,2,8-14H2,1H3,(H,27,37)(H3,26,28,30,31)/t18-,19+,20-,24+/m0/s1
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| InChIKey |
KOEBHQWXJSXWRR-CMCWBKRRSA-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