General Information of the Compound
| Compound ID |
CP0902987
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| Compound Name |
3-(4-((3-(2-benzyl-1,2,3,4-tetrahydroisoquinolin-5-yl)benzyl)oxy)phenyl)-3-methylbutanoic acid hydrochloride
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| Structure |
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| Formula |
C34H36ClNO3
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| Molecular Weight |
542.119
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| Canonical SMILES |
CC(C)(CC(=O)O)c1ccc(OCc2cccc(-c3cccc4c3CCN(Cc3ccccc3)C4)c2)cc1.Cl
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| InChI |
InChI=1S/C34H35NO3.ClH/c1-34(2,21-33(36)37)29-14-16-30(17-15-29)38-24-26-10-6-11-27(20-26)31-13-7-12-28-23-35(19-18-32(28)31)22-25-8-4-3-5-9-25;/h3-17,20H,18-19,21-24H2,1-2H3,(H,36,37);1H
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| InChIKey |
PFDIVWMSYGEDTC-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