General Information of the Compound
| Compound ID |
CP0889255
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| Compound Name |
2-({3-(acetylthio)-8-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)-methyl]phenoxy}ethyl)(methyl)amino]-8-oxooctyl}thio)-2-oxoethanaminium chloride
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| Structure |
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| Formula |
C25H36ClN3O6S3
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| Molecular Weight |
606.232
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| Canonical SMILES |
CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CN.Cl
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| InChI |
InChI=1S/C25H35N3O6S3.ClH/c1-17(29)36-20(11-14-35-23(31)16-26)5-3-4-6-22(30)28(2)12-13-34-19-9-7-18(8-10-19)15-21-24(32)27-25(33)37-21;/h7-10,20-21H,3-6,11-16,26H2,1-2H3,(H,27,32,33);1H
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| InChIKey |
ICNUNTKLNFQVQN-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