General Information of the Compound
| Compound ID |
CP0862079
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| Compound Name |
[3-[N-(2-hydroxyethyl)(4-[[(5-[[(3,4-dimethoxyphenyl)sulfanyl]methyl]-1-(4-fluorophenyl)-1H-imidazol-2-yl)sulfanyl]methyl]-3,5-difluorobenzene)sulfonamido]propyl]trimethylazanium trifluoroacetate
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| Structure |
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| Formula |
C36H42F6N4O7S3
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| Molecular Weight |
852.942
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCCO)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
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| InChI |
InChI=1S/C34H42F3N4O5S3.C2HF3O2/c1-41(2,3)16-6-14-39(15-7-17-42)49(43,44)28-19-30(36)29(31(37)20-28)23-48-34-38-21-26(40(34)25-10-8-24(35)9-11-25)22-47-27-12-13-32(45-4)33(18-27)46-5;3-2(4,5)1(6)7/h8-13,18-21,42H,6-7,14-17,22-23H2,1-5H3;(H,6,7)/q+1;/p-1
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| InChIKey |
NUCJIJLJNSGZLZ-UHFFFAOYSA-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1