General Information of the Compound
| Compound ID |
CP0014421
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| Compound Name |
2-[4-[4-ethoxy-N-methyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)anilino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
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| Structure |
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| Formula |
C28H35N9O4
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| Molecular Weight |
561.647
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| Canonical SMILES |
CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N(C)C1CCN(CC1)c1ncc(cn1)C(=O)NO
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| InChI |
InChI=1S/C28H35N9O4/c1-5-7-21-23-24(36(4)33-21)27(39)32-25(31-23)20-14-19(8-9-22(20)41-6-2)35(3)18-10-12-37(13-11-18)28-29-15-17(16-30-28)26(38)34-40/h8-9,14-16,18,40H,5-7,10-13H2,1-4H3,(H,34,38)(H,31,32,39)
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| InChIKey |
MXAAVNPVSLHVKO-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: PT01176, cGMP-specific 3',5'-cyclic phosphodiesterase
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT00835, Histone deacetylase 2
Protein ID: PT01213, Histone deacetylase 6