General Information of the Compound
| Compound ID |
CP0521537
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| Compound Name |
4-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]butanamide
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| Structure |
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| Formula |
C26H29N7O5
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| Molecular Weight |
519.562
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| Canonical SMILES |
COc1ccc(\C=N\NC(=O)CCCn2c(NCc3ccccc3)nc3n(C)c(=O)n(C)c(=O)c23)c(O)c1
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| InChI |
InChI=1S/C26H29N7O5/c1-31-23-22(24(36)32(2)26(31)37)33(25(29-23)27-15-17-8-5-4-6-9-17)13-7-10-21(35)30-28-16-18-11-12-19(38-3)14-20(18)34/h4-6,8-9,11-12,14,16,34H,7,10,13,15H2,1-3H3,(H,27,29)(H,30,35)/b28-16+
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| InChIKey |
VIWWFFQWMHWPCF-LQKURTRISA-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: PT01305, 3',5'-cyclic-AMP phosphodiesterase 4B
Protein ID: PT01728, High affinity 3',5'-cyclic-AMP phosphodiesterase 7A