General Information of the Compound
| Compound ID |
CP0846067
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| Compound Name |
1-{6-[3-(3-Acetyl-phenyl)-ureido]-benzo[1,3]dioxol-5-ylmethyl}-4-(4-fluoro-benzyl)-1-methyl-piperidinium iodide
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| Structure |
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| Formula |
C30H33FIN3O4
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| Molecular Weight |
645.513
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| Canonical SMILES |
CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.[I-]
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| InChI |
InChI=1S/C30H32FN3O4.HI/c1-20(35)23-4-3-5-26(15-23)32-30(36)33-27-17-29-28(37-19-38-29)16-24(27)18-34(2)12-10-22(11-13-34)14-21-6-8-25(31)9-7-21;/h3-9,15-17,22H,10-14,18-19H2,1-2H3,(H-,32,33,36);1H
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| InChIKey |
BIZZHJMCJBIMGI-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