General Information of the Compound
| Compound ID |
CP0544457
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| Compound Name |
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea
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| Structure |
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| Formula |
C36H53N8OS+
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| Molecular Weight |
645.942
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| Canonical SMILES |
CN(C)c1ccc(\C=C\C=C\c2cc(C)[n+](CCCCCCCCNC(=O)\N=C(/N)NCCCc3sc(N)nc3C)c(C)c2)cc1
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| InChI |
InChI=1S/C36H52N8OS/c1-27-25-31(16-11-10-15-30-18-20-32(21-19-30)43(4)5)26-28(2)44(27)24-13-9-7-6-8-12-22-40-36(45)42-34(37)39-23-14-17-33-29(3)41-35(38)46-33/h10-11,15-16,18-21,25-26H,6-9,12-14,17,22-24H2,1-5H3,(H5-,37,38,39,40,41,42,45)/p+1
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| InChIKey |
UFVWKCMLJZPNQW-UHFFFAOYSA-O
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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