General Information of the Compound
| Compound ID |
CP0471848
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| Compound Name |
4-[1,3-dimethyl-2,6-dioxo-8-(2-phenylethylamino)purin-7-yl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
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| Structure |
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| Formula |
C26H29N7O6
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| Molecular Weight |
535.561
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| Canonical SMILES |
Cn1c2nc(NCCc3ccccc3)n(CCCC(=O)N\N=C\c3ccc(O)c(O)c3O)c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C26H29N7O6/c1-31-23-20(24(38)32(2)26(31)39)33(25(29-23)27-13-12-16-7-4-3-5-8-16)14-6-9-19(35)30-28-15-17-10-11-18(34)22(37)21(17)36/h3-5,7-8,10-11,15,34,36-37H,6,9,12-14H2,1-2H3,(H,27,29)(H,30,35)/b28-15+
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| InChIKey |
CIAIMTAKVSGUFH-RWPZCVJISA-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