General Information of the Compound
| Compound ID |
CP0475082
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| Compound Name |
[(3R)-1-[3-(1,3-benzothiazol-6-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
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| Structure |
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| Formula |
C31H40N3O2S+
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| Molecular Weight |
518.747
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| Canonical SMILES |
C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)c1ccccc1
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| InChI |
InChI=1S/C31H40N3O2S/c1-31(26-10-4-2-5-11-26,33-16-6-3-7-17-33)30(35)36-28-22-34(19-14-25(28)15-20-34)18-8-9-24-12-13-27-29(21-24)37-23-32-27/h2,4-5,10-13,21,23,25,28H,3,6-9,14-20,22H2,1H3/q+1/t25?,28-,31-,34?/m0/s1
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| InChIKey |
VQHLGGYSUFMZNH-DWTCRTLWSA-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