General Information of the Compound
| Compound ID |
CP0413030
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| Compound Name |
8-[1-[3-(1-hydroxycyclopentyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C22H28N6O3
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| Molecular Weight |
424.505
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC#CC2(O)CCCC2)c1
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| InChI |
InChI=1S/C22H28N6O3/c1-3-11-27-19-17(20(29)28(12-4-2)21(27)30)24-18(25-19)16-14-23-26(15-16)13-7-10-22(31)8-5-6-9-22/h14-15,31H,3-6,8-9,11-13H2,1-2H3,(H,24,25)
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| InChIKey |
NACSZQXZJDFEIU-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