General Information of the Compound
| Compound ID |
CP0472805
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| Compound Name |
3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl)quinoline-7-carboxylic acid
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| Structure |
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| Formula |
C23H19BrN2O2S
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| Molecular Weight |
467.388
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| Canonical SMILES |
OC(=O)c1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
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| InChI |
InChI=1S/C23H19BrN2O2S/c24-20-5-1-15(2-6-20)7-9-25-13-19-11-16-3-4-17(23(27)28)12-21(16)26-22(19)18-8-10-29-14-18/h1-6,8,10-12,14,25H,7,9,13H2,(H,27,28)
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| InChIKey |
KFUJPWYOARIOCE-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1