General Information of the Compound
| Compound ID |
CP0436166
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| Compound Name |
US9181253, 110
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| Structure |
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| Formula |
C17H22ClN5O2
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| Molecular Weight |
363.849
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| Canonical SMILES |
O[C@H]1C[C@]2(C[C@H]2[C@H]1O)n1cnc2c(NC3CCCCC3)nc(Cl)nc12
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| InChI |
InChI=1S/C17H22ClN5O2/c18-16-21-14(20-9-4-2-1-3-5-9)12-15(22-16)23(8-19-12)17-6-10(17)13(25)11(24)7-17/h8-11,13,24-25H,1-7H2,(H,20,21,22)/t10-,11-,13+,17-/m0/s1
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| InChIKey |
FBEAKVULROEXMT-ORMQQPANSA-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