General Information of the Compound
| Compound ID |
CP0484685
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| Compound Name |
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
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| Structure |
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| Formula |
C34H32N6O3
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| Molecular Weight |
572.669
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc[n+]2[O-])cc1
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| InChI |
InChI=1S/C34H32N6O3/c1-43-27-17-14-25(15-18-27)23-39-32(19-16-24-9-3-2-4-10-24)37-38-33(39)30(36-34(41)31-13-7-8-20-40(31)42)21-26-22-35-29-12-6-5-11-28(26)29/h2-15,17-18,20,22,30,35H,16,19,21,23H2,1H3,(H,36,41)/t30-/m1/s1
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| InChIKey |
HOTMGUCFOQOUNC-SSEXGKCCSA-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