General Information of the Compound
| Compound ID |
CP0458111
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| Compound Name |
CHEMBL3970271
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| Formula |
C24H31N5O4
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| Molecular Weight |
453.543
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| Canonical SMILES |
CCOc1ccc(C[C@H]2CC[C@@H](CC2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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| InChI |
InChI=1S/C24H31N5O4/c1-4-18-20-21(29(3)27-18)24(31)26-22(25-20)17-13-15(8-11-19(17)33-5-2)12-14-6-9-16(10-7-14)23(30)28-32/h8,11,13-14,16,32H,4-7,9-10,12H2,1-3H3,(H,28,30)(H,25,26,31)/t14-,16-
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| InChIKey |
AONVKJLKWPTTHS-KOMQPUFPSA-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