General Information of the Compound
| Compound ID |
CP0378050
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| Compound Name |
(2S,3S,4R)-5-[6-[[4-(tert-butylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C23H30N8O7S
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| Molecular Weight |
562.609
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| Canonical SMILES |
CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)ncnc12
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| InChI |
InChI=1S/C23H30N8O7S/c1-5-24-20(34)17-15(32)16(33)21(38-17)31-11-27-14-18(25-10-26-19(14)31)29-22(35)28-12-6-8-13(9-7-12)39(36,37)30-23(2,3)4/h6-11,15-17,21,30,32-33H,5H2,1-4H3,(H,24,34)(H2,25,26,28,29,35)/t15-,16+,17-,21?/m0/s1
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| InChIKey |
NMRKWFWLSWYRCH-VDXVPGQCSA-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