General Information of the Compound
| Compound ID |
CP0565500
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| Compound Name |
N'-[4-[[5-[(3,4-dimethoxyphenyl)sulfanylmethyl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-N,N-dimethylmethanimidamide
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| Structure |
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| Formula |
C28H27F3N4O4S3
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| Molecular Weight |
636.743
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| Canonical SMILES |
COc1ccc(SCc2cnc(SCc3c(F)cc(cc3F)S(=O)(=O)\N=C\N(C)C)n2-c2ccc(F)cc2)cc1OC
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| InChI |
InChI=1S/C28H27F3N4O4S3/c1-34(2)17-33-42(36,37)22-12-24(30)23(25(31)13-22)16-41-28-32-14-20(35(28)19-7-5-18(29)6-8-19)15-40-21-9-10-26(38-3)27(11-21)39-4/h5-14,17H,15-16H2,1-4H3/b33-17+
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| InChIKey |
JGXLBGBDXORHDN-ATZGPIRCSA-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1