General Information of the Compound
| Compound ID |
CP0457685
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| Compound Name |
1-(cyclopropylmethyl)-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C23H18F3N7O3
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| Molecular Weight |
497.437
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| Canonical SMILES |
FC(F)(F)c1ccc(cc1)-c1cc(Cn2cc(cn2)-c2nc3[nH]c(=O)n(CC4CC4)c(=O)c3[nH]2)no1
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| InChI |
InChI=1S/C23H18F3N7O3/c24-23(25,26)15-5-3-13(4-6-15)17-7-16(31-36-17)11-32-10-14(8-27-32)19-28-18-20(29-19)30-22(35)33(21(18)34)9-12-1-2-12/h3-8,10,12H,1-2,9,11H2,(H,28,29)(H,30,35)
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| InChIKey |
IBGNDMUTTAHMDK-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