General Information of the Compound
| Compound ID |
CP0458869
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| Compound Name |
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
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| Structure |
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| Formula |
C29H33N3O4
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| Molecular Weight |
487.6
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| Canonical SMILES |
COc1ccc(cc1OC)C1=NN(Cc2ccc(CN3CCC(=O)CC3)cc2)C(=O)[C@@H]2CC=CC[C@H]12
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| InChI |
InChI=1S/C29H33N3O4/c1-35-26-12-11-22(17-27(26)36-2)28-24-5-3-4-6-25(24)29(34)32(30-28)19-21-9-7-20(8-10-21)18-31-15-13-23(33)14-16-31/h3-4,7-12,17,24-25H,5-6,13-16,18-19H2,1-2H3/t24-,25+/m0/s1
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| InChIKey |
ZQJQVLFFFPAOBV-LOSJGSFVSA-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