General Information of the Compound
| Compound ID |
CP0867881
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| Compound Name |
2-[2-(2-Carbamimidoylsulfanylmethyl-4-fluoro-phenylsulfanyl)-5-trifluoromethyl-benzyl]-isothiourea hydrobromide
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| Structure |
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| Formula |
C17H17BrF4N4S3
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| Molecular Weight |
529.448
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| Canonical SMILES |
Br.N=C(N)SCc1cc(F)ccc1Sc1ccc(C(F)(F)F)cc1CSC(=N)N
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| InChI |
InChI=1S/C17H16F4N4S3.BrH/c18-12-2-4-14(10(6-12)8-27-16(24)25)28-13-3-1-11(17(19,20)21)5-9(13)7-26-15(22)23;/h1-6H,7-8H2,(H3,22,23)(H3,24,25);1H
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| InChIKey |
OJQAIPBWIRVSLF-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