General Information of the Compound
| Compound ID |
CP0403601
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| Compound Name |
8-[3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methoxy]-1,2-oxazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C23H21ClF3N7O4
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| Molecular Weight |
551.913
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3cc(cc(Cl)c3[nH]2)C(F)(F)F)no1
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| InChI |
InChI=1S/C23H21ClF3N7O4/c1-3-5-33-20-18(21(35)34(6-4-2)22(33)36)30-19(31-20)14-9-16(32-38-14)37-10-15-28-13-8-11(23(25,26)27)7-12(24)17(13)29-15/h7-9H,3-6,10H2,1-2H3,(H,28,29)(H,30,31)
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| InChIKey |
QCNVCRXSWYLHNE-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