General Information of the Compound
| Compound ID |
CP0527673
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| Compound Name |
methylsulfanylmethyl 5-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-1-benzofuran-3-carboxylate
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| Formula |
C28H25N3O5S
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| Molecular Weight |
515.591
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| Canonical SMILES |
CSCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12
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| InChI |
InChI=1S/C28H25N3O5S/c1-37-17-35-28(33)22-16-34-25-9-8-19(14-20(22)25)36-26-10-11-29-15-21(26)27(32)31-13-12-30(18-6-7-18)23-4-2-3-5-24(23)31/h2-5,8-11,14-16,18H,6-7,12-13,17H2,1H3
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| InChIKey |
HIJSDWDRAOLXDU-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