General Information of the Compound
| Compound ID |
CP0472803
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| Compound Name |
2-(4-bromophenyl)-N-((7-chloro-2-(thiophen-3-yl)quinolin-3-yl)methyl)ethanamine
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| Structure |
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| Formula |
C22H18BrClN2S
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| Molecular Weight |
457.824
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| Canonical SMILES |
Clc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
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| InChI |
InChI=1S/C22H18BrClN2S/c23-19-4-1-15(2-5-19)7-9-25-13-18-11-16-3-6-20(24)12-21(16)26-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,25H,7,9,13H2
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| InChIKey |
DUVQVRXNQLSYLB-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1