General Information of the Compound
| Compound ID |
CP0435311
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| Compound Name |
[(2S)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
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| Structure |
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| Formula |
C20H20Cl2N2OS
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| Molecular Weight |
407.366
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| Canonical SMILES |
Clc1ccc(Cl)c(CN2CCC[C@H]2C(=O)N2CCSc3ccccc23)c1
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| InChI |
InChI=1S/C20H20Cl2N2OS/c21-15-7-8-16(22)14(12-15)13-23-9-3-5-18(23)20(25)24-10-11-26-19-6-2-1-4-17(19)24/h1-2,4,6-8,12,18H,3,5,9-11,13H2/t18-/m0/s1
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| InChIKey |
HOROAWDCWCREFY-SFHVURJKSA-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