General Information of the Compound
| Compound ID |
CP0532040
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| Compound Name |
ethyl 2-[3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-3-methyl-1-benzofuran-2-yl]propanoylamino]acetate
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| Structure |
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| Formula |
C33H33ClN4O6
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| Molecular Weight |
617.102
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| Canonical SMILES |
CCOC(=O)CNC(=O)CCc1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)c2c1C
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| InChI |
InChI=1S/C33H33ClN4O6/c1-3-42-30(40)19-36-29(39)13-12-26-20(2)31-28(43-26)11-10-23(34)32(31)44-27-14-15-35-18-22(27)33(41)38-17-16-37(21-8-9-21)24-6-4-5-7-25(24)38/h4-7,10-11,14-15,18,21H,3,8-9,12-13,16-17,19H2,1-2H3,(H,36,39)
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| InChIKey |
LCPHXJRRBBZJNX-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