General Information of the Compound
| Compound ID |
CP0391958
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| Compound Name |
3-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
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| Structure |
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| Formula |
C31H41ClN4O7S
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| Molecular Weight |
649.21
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CCc1ccc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)c1
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| InChI |
InChI=1S/C31H41ClN4O7S/c32-22-9-5-19(6-10-28(40)33-14-26(38)29(41)30(42)27(39)16-37)13-20(22)15-34-18-44-17-25(34)31(43)36-12-11-35(21-7-8-21)23-3-1-2-4-24(23)36/h1-5,9,13,21,25-27,29-30,37-39,41-42H,6-8,10-12,14-18H2,(H,33,40)/t25-,26-,27+,29+,30+/m0/s1
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| InChIKey |
XFVQNYNGEKJPFB-ONAGSAGBSA-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