General Information of the Compound
| Compound ID |
CP0389999
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| Compound Name |
sodium;(2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxypyridin-4-yl)pyridin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
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| Structure |
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| Formula |
C27H26FN2NaO4
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| Molecular Weight |
484.503
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| Canonical SMILES |
[Na+].COc1cc(c(F)cn1)-c1ccc(nc1)C1CCc2ccc(cc2O1)[C@@H]([C@H](C)C([O-])=O)C1CC1
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| InChI |
InChI=1S/C27H27FN2O4.Na/c1-15(27(31)32)26(17-4-5-17)18-6-3-16-8-10-23(34-24(16)11-18)22-9-7-19(13-29-22)20-12-25(33-2)30-14-21(20)28;/h3,6-7,9,11-15,17,23,26H,4-5,8,10H2,1-2H3,(H,31,32);/q;+1/p-1/t15-,23?,26-;/m0./s1
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| InChIKey |
NVHIVSPHWIVTQD-BMUDFBNSSA-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