General Information of the Compound
| Compound ID |
CP0801376
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| Compound Name |
(2R)-2-((S)-1-(4-carboxyphenyl)ethylcarbamoyl)-1-(2-(4-cyanophenoxy)ethyl)piperidinium chloride
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| Structure |
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| Formula |
C24H28ClN3O4
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| Molecular Weight |
457.958
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| Canonical SMILES |
C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.Cl
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| InChI |
InChI=1S/C24H27N3O4.ClH/c1-17(19-7-9-20(10-8-19)24(29)30)26-23(28)22-4-2-3-13-27(22)14-15-31-21-11-5-18(16-25)6-12-21;/h5-12,17,22H,2-4,13-15H2,1H3,(H,26,28)(H,29,30);1H/t17-,22+;/m0./s1
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| InChIKey |
LJRAXCSBVHQEAK-OTCZLQCGSA-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