General Information of the Compound
| Compound ID |
CP0870808
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| Compound Name |
2-[2-(2-Carbamimidoylsulfanylmethyl-4-methanesulfonyl-phenylsulfanyl)-5-fluoro-benzyl]-isothiourea hydrobromide
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| Structure |
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| Formula |
C17H20BrFN4O2S4
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| Molecular Weight |
539.543
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| Canonical SMILES |
Br.CS(=O)(=O)c1ccc(Sc2ccc(F)cc2CSC(=N)N)c(CSC(=N)N)c1
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| InChI |
InChI=1S/C17H19FN4O2S4.BrH/c1-28(23,24)13-3-5-15(11(7-13)9-26-17(21)22)27-14-4-2-12(18)6-10(14)8-25-16(19)20;/h2-7H,8-9H2,1H3,(H3,19,20)(H3,21,22);1H
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| InChIKey |
HPUALEMTFFJMRQ-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