General Information of the Compound
| Compound ID |
CP0918853
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| Compound Name |
3-Ethyl-10-oxo-1-propyl-10H-9-oxa-4-aza-phenanthrene-2-carbothioic acid S-(2,2,2-trifluoro-ethyl) ester
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| Structure |
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| Formula |
C23H26F3NO3S
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| Molecular Weight |
453.526
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| Canonical SMILES |
CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC(F)(F)F)c1CCC
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| InChI |
InChI=1S/C23H26F3NO3S/c1-4-10-16-18(22(29)31-14-23(24,25)26)17(6-3)27-20(15-11-8-7-9-12-15)19(16)21(28)30-13-5-2/h7-9,11-12H,4-6,10,13-14H2,1-3H3
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| InChIKey |
KCKYGEHGCBXEMD-UHFFFAOYSA-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3