General Information of the Compound
| Compound ID |
CP0410853
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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]propanoyl-methylamino]acetate
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| Structure |
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| Formula |
C31H32Cl2N4O5
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| Molecular Weight |
611.526
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| Canonical SMILES |
CCOC(=O)CN(C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C31H32Cl2N4O5/c1-3-41-30(39)19-35(2)29(38)11-8-20-16-24(33)28(17-23(20)32)42-27-12-13-34-18-22(27)31(40)37-15-14-36(21-9-10-21)25-6-4-5-7-26(25)37/h4-7,12-13,16-18,21H,3,8-11,14-15,19H2,1-2H3
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| InChIKey |
RXGLNLGKRTXXRW-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