General Information of the Compound
| Compound ID |
CP0405323
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| Compound Name |
4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
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| Structure |
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| Formula |
C36H42Cl2N4O8S
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| Molecular Weight |
761.725
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)cc1
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| InChI |
InChI=1S/C36H42Cl2N4O8S/c37-26-14-23(18-50-25-9-5-21(6-10-25)35(48)39-15-31(44)33(46)34(47)32(45)17-43)27(38)13-22(26)16-40-20-51-19-30(40)36(49)42-12-11-41(24-7-8-24)28-3-1-2-4-29(28)42/h1-6,9-10,13-14,24,30-34,43-47H,7-8,11-12,15-20H2,(H,39,48)/t30-,31-,32+,33+,34+/m0/s1
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| InChIKey |
ATGPCSCKVNXQSU-VHFAWWBMSA-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