General Information of the Compound
| Compound ID |
CP0377220
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| Compound Name |
3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl)quinoline-6,7-diol
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| Structure |
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| Formula |
C22H19BrN2O2S
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| Molecular Weight |
455.377
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| Canonical SMILES |
Oc1cc2cc(CNCCc3ccc(Br)cc3)c(nc2cc1O)-c1ccsc1
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| InChI |
InChI=1S/C22H19BrN2O2S/c23-18-3-1-14(2-4-18)5-7-24-12-17-9-16-10-20(26)21(27)11-19(16)25-22(17)15-6-8-28-13-15/h1-4,6,8-11,13,24,26-27H,5,7,12H2
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| InChIKey |
YWTQKPUSEULXHA-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