General Information of the Compound
| Compound ID |
CP0417389
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| Compound Name |
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
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| Structure |
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| Formula |
C41H41F3N8O6S
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| Molecular Weight |
830.89
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| Canonical SMILES |
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C41H41F3N8O6S/c42-41(43,44)26-12-8-11-25(19-26)28-29(31(54)22-9-4-3-5-10-22)35(45)59-34(28)23-13-15-24(16-14-23)38(57)48-18-7-2-1-6-17-47-36-30-37(51-40(46)50-36)52(21-49-30)39-33(56)32(55)27(20-53)58-39/h3-5,8-16,19,21,27,32-33,39,53,55-56H,1-2,6-7,17-18,20,45H2,(H,48,57)(H3,46,47,50,51)/t27-,32-,33-,39-/m1/s1
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| InChIKey |
LBKWWLLQIVWELQ-VNXSDAFKSA-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