General Information of the Compound
| Compound ID |
CP0519722
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| Compound Name |
ethyl 2-[3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxyphenyl]propanoylamino]acetate
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| Structure |
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| Formula |
C30H30Cl2N4O5
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| Molecular Weight |
597.499
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| Canonical SMILES |
CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C30H30Cl2N4O5/c1-2-40-29(38)18-34-28(37)10-7-19-15-23(32)27(16-22(19)31)41-26-11-12-33-17-21(26)30(39)36-14-13-35(20-8-9-20)24-5-3-4-6-25(24)36/h3-6,11-12,15-17,20H,2,7-10,13-14,18H2,1H3,(H,34,37)
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| InChIKey |
FJUDTUNRZFLVMO-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