General Information of the Compound
| Compound ID |
CP0394586
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| Compound Name |
(2S,3S,4R,5R)-5-[6-[6-[[4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]benzoyl]amino]hexylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C43H43F3N8O6S
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| Molecular Weight |
856.928
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12
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| InChI |
InChI=1S/C43H43F3N8O6S/c1-2-48-41(59)35-33(56)34(57)42(60-35)54-23-53-31-38(51-22-52-39(31)54)49-19-8-3-4-9-20-50-40(58)26-17-15-25(16-18-26)36-29(27-13-10-14-28(21-27)43(44,45)46)30(37(47)61-36)32(55)24-11-6-5-7-12-24/h5-7,10-18,21-23,33-35,42,56-57H,2-4,8-9,19-20,47H2,1H3,(H,48,59)(H,50,58)(H,49,51,52)/t33-,34+,35-,42+/m0/s1
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| InChIKey |
WNXVWBOZHBIVFS-RAWSDIALSA-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