General Information of the Compound
| Compound ID |
CP0398117
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| Compound Name |
(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C26H37N9O4
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| Molecular Weight |
539.641
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CCc4ccccc4)CC3)nc12
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| InChI |
InChI=1S/C26H37N9O4/c1-2-28-24(38)21-19(36)20(37)25(39-21)35-16-30-18-22(27)31-26(32-23(18)35)29-9-11-34-14-12-33(13-15-34)10-8-17-6-4-3-5-7-17/h3-7,16,19-21,25,36-37H,2,8-15H2,1H3,(H,28,38)(H3,27,29,31,32)/t19-,20+,21-,25+/m0/s1
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| InChIKey |
GLQXBKNCFOACJO-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