General Information of the Compound
| Compound ID |
CP0453200
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| Compound Name |
[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl] 5-chloro-2-(3-ethoxy-3-oxopropyl)-3-methyl-1-benzofuran-4-carboxylate
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| Structure |
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| Formula |
C32H30ClN3O6
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| Molecular Weight |
588.06
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| Canonical SMILES |
CCOC(=O)CCc1oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)c2c1C
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| InChI |
InChI=1S/C32H30ClN3O6/c1-3-40-28(37)13-12-25-19(2)29-27(41-25)11-10-22(33)30(29)32(39)42-26-14-15-34-18-21(26)31(38)36-17-16-35(20-8-9-20)23-6-4-5-7-24(23)36/h4-7,10-11,14-15,18,20H,3,8-9,12-13,16-17H2,1-2H3
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| InChIKey |
XMQDPHTYQDWLIH-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