General Information of the Compound
| Compound ID |
CP0435314
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| Compound Name |
1-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrazole-3-carboxamide
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| Structure |
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| Formula |
C33H40Cl2N6O7S
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| Molecular Weight |
735.691
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccn(Cc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)n1
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| InChI |
InChI=1S/C33H40Cl2N6O7S/c34-22-12-20(15-39-8-7-24(37-39)32(47)36-13-28(43)30(45)31(46)29(44)16-42)23(35)11-19(22)14-38-18-49-17-27(38)33(48)41-10-9-40(21-5-6-21)25-3-1-2-4-26(25)41/h1-4,7-8,11-12,21,27-31,42-46H,5-6,9-10,13-18H2,(H,36,47)/t27-,28-,29+,30+,31+/m0/s1
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| InChIKey |
WHXVSGSTNQQYPW-OXMBMXHISA-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