General Information of the Compound
| Compound ID |
CP0513301
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| Compound Name |
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
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| Structure |
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| Formula |
C29H35N3O3
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| Molecular Weight |
473.617
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| Canonical SMILES |
COc1ccc(cc1OC)C1=NN(Cc2ccc(CN3CCCCC3)cc2)C(=O)[C@@H]2CC=CC[C@H]12
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| InChI |
InChI=1S/C29H35N3O3/c1-34-26-15-14-23(18-27(26)35-2)28-24-8-4-5-9-25(24)29(33)32(30-28)20-22-12-10-21(11-13-22)19-31-16-6-3-7-17-31/h4-5,10-15,18,24-25H,3,6-9,16-17,19-20H2,1-2H3/t24-,25+/m0/s1
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| InChIKey |
SEHHXWJFLFPSLC-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