General Information of the Compound
| Compound ID |
CP0521453
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| Compound Name |
(E)-but-2-enedioic acid;1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(naphthalen-2-ylmethyl)methanamine
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| Structure |
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| Formula |
C28H31ClN2O4
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| Molecular Weight |
495.019
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| Canonical SMILES |
OC(=O)\C=C\C(O)=O.Clc1ccccc1CN1CCC(CNCc2ccc3ccccc3c2)CC1
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| InChI |
InChI=1S/C24H27ClN2.C4H4O4/c25-24-8-4-3-7-23(24)18-27-13-11-19(12-14-27)16-26-17-20-9-10-21-5-1-2-6-22(21)15-20;5-3(6)1-2-4(7)8/h1-10,15,19,26H,11-14,16-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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| InChIKey |
TUJKFHTWQPQYHC-WLHGVMLRSA-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