General Information of the Compound
| Compound ID |
CP0901429
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| Compound Name |
2-[[4-[3-(1-Aza-4-azoniabicyclo[2.2.2]octan-4-yl)propoxy]-2,6-difluoro-phenyl]methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methyl-imidazol-4-amine-formate
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| Structure |
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| Formula |
C35H40F3N5O5S
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| Molecular Weight |
699.796
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| Canonical SMILES |
COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCC[N+]45CCN(CC4)CC5)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
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| InChI |
InChI=1S/C34H39F3N5O3S.CH2O2/c1-39(26-9-10-31(43-2)32(19-26)44-3)33-22-38-34(41(33)25-7-5-24(35)6-8-25)46-23-28-29(36)20-27(21-30(28)37)45-18-4-14-42-15-11-40(12-16-42)13-17-42;2-1-3/h5-10,19-22H,4,11-18,23H2,1-3H3;1H,(H,2,3)/q+1;/p-1
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| InChIKey |
KTLGRNURCAOVJC-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