General Information of the Compound
| Compound ID |
CP0426397
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| Compound Name |
3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
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| Structure |
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| Formula |
C21H18N6O4
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| Molecular Weight |
418.413
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| Canonical SMILES |
CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1cnn(CC#Cc2cccc(c2)C(O)=O)c1
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| InChI |
InChI=1S/C21H18N6O4/c1-2-8-27-19(28)16-18(25-21(27)31)24-17(23-16)15-11-22-26(12-15)9-4-6-13-5-3-7-14(10-13)20(29)30/h3,5,7,10-12H,2,8-9H2,1H3,(H,23,24)(H,25,31)(H,29,30)
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| InChIKey |
DJXRISKJIQSWOW-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