General Information of the Compound
| Compound ID |
CP0411929
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| Compound Name |
sodium;(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
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| Structure |
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| Formula |
C29H28FNaO4
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| Molecular Weight |
482.527
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| Canonical SMILES |
[Na+].COc1ccc(F)c(c1)-c1ccc(cc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
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| InChI |
InChI=1S/C29H29FO4.Na/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30;/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32);/q;+1/p-1/t17-,26?,28-;/m0./s1
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| InChIKey |
MKKPXKSTHSLXDI-WYQQXALMSA-M
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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: PT04542, Bile salt export pump
Protein ID: PT02522, Free fatty acid receptor 1