General Information of the Compound
| Compound ID |
CP0394590
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| Compound Name |
4-[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]benzamide
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| Structure |
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| Formula |
C41H39F3N6O6S
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| Molecular Weight |
800.86
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNC(=O)c3ccc(cc3)-c3scc(C(=O)c4ccccc4)c3-c3cccc(c3)C(F)(F)F)ncnc12
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| InChI |
InChI=1S/C41H39F3N6O6S/c42-41(43,44)28-12-8-11-27(19-28)31-29(33(52)24-9-4-3-5-10-24)21-57-36(31)25-13-15-26(16-14-25)39(55)46-18-7-2-1-6-17-45-37-32-38(48-22-47-37)50(23-49-32)40-35(54)34(53)30(20-51)56-40/h3-5,8-16,19,21-23,30,34-35,40,51,53-54H,1-2,6-7,17-18,20H2,(H,46,55)(H,45,47,48)/t30-,34-,35-,40-/m1/s1
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| InChIKey |
IFIOYCIYNUYHOU-YXZGYBPRSA-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