General Information of the Compound
| Compound ID |
CP0529184
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| Compound Name |
US9181253, 128
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| Structure |
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| Formula |
C19H18ClF2N5O3
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| Molecular Weight |
437.834
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| Canonical SMILES |
OCc1cc(F)c(F)cc1CNc1nc(Cl)nc2n(cnc12)[C@]12C[C@H]1[C@@H](O)[C@@H](O)C2
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| InChI |
InChI=1S/C19H18ClF2N5O3/c20-18-25-16(23-5-8-1-11(21)12(22)2-9(8)6-28)14-17(26-18)27(7-24-14)19-3-10(19)15(30)13(29)4-19/h1-2,7,10,13,15,28-30H,3-6H2,(H,23,25,26)/t10-,13-,15+,19-/m0/s1
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| InChIKey |
FCXFKNMITJNUQK-QUPAPELASA-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: PT01279, Adenosine receptor A3