General Information of the Compound
| Compound ID |
CP0544798
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| Compound Name |
3-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]propanamide
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| Structure |
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| Formula |
C37H40F3N7O6S
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| Molecular Weight |
767.831
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| Canonical SMILES |
Nc1sc(CCC(=O)NCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C37H40F3N7O6S/c38-37(39,40)23-12-8-11-22(17-23)27-25(54-33(41)28(27)30(50)21-9-4-3-5-10-21)13-14-26(49)42-15-6-1-2-7-16-43-34-29-35(45-19-44-34)47(20-46-29)36-32(52)31(51)24(18-48)53-36/h3-5,8-12,17,19-20,24,31-32,36,48,51-52H,1-2,6-7,13-16,18,41H2,(H,42,49)(H,43,44,45)/t24-,31-,32-,36-/m1/s1
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| InChIKey |
BDGRIBXDXGNZNA-OKEKRWOHSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3