General Information of the Compound
| Compound ID |
CP0917429
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| Compound Name |
3-(1H-imidazol-4-yl)propyl N-cyclohexyl-N'-(4-nitrobenzyl)carbamimidothioate dihydrobromide
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| Structure |
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| Formula |
C20H28BrN5O2S
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| Molecular Weight |
482.448
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| Canonical SMILES |
Br.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1
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| InChI |
InChI=1S/C20H27N5O2S.BrH/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18;/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24);1H
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| InChIKey |
ATMQKCOQMVDSGK-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
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor