General Information of the Compound
| Compound ID |
CP0410874
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| Compound Name |
10-[(3-bromo-4-fluorophenyl)methyl]-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
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| Structure |
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| Formula |
C18H19BrFN5O2
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| Molecular Weight |
436.285
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| Canonical SMILES |
Cn1c2nc3N(Cc4ccc(F)c(Br)c4)CCCCn3c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C18H19BrFN5O2/c1-22-15-14(16(26)23(2)18(22)27)25-8-4-3-7-24(17(25)21-15)10-11-5-6-13(20)12(19)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3
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| InChIKey |
GGVSEHBIFYLRCF-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3