General Information of the Compound
| Compound ID |
CP0478821
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| Compound Name |
3-((4-bromophenethylamino)methyl)-6-methoxy-2-(thiophen-3-yl)quinolin-7-ol
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| Structure |
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| Formula |
C23H21BrN2O2S
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| Molecular Weight |
469.404
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| Canonical SMILES |
COc1cc2cc(CNCCc3ccc(Br)cc3)c(nc2cc1O)-c1ccsc1
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| InChI |
InChI=1S/C23H21BrN2O2S/c1-28-22-11-17-10-18(13-25-8-6-15-2-4-19(24)5-3-15)23(16-7-9-29-14-16)26-20(17)12-21(22)27/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
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| InChIKey |
QRFOISCEXWBIAM-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