General Information of the Compound
| Compound ID |
CP0513250
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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]phenoxy]methyl]benzoic acid
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| Structure |
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| Formula |
C30H29Cl2N3O4S
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| Molecular Weight |
598.552
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| Canonical SMILES |
OC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)cc1
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| InChI |
InChI=1S/C30H29Cl2N3O4S/c31-23-14-28(39-16-19-5-7-20(8-6-19)30(37)38)24(32)13-21(23)15-33-18-40-17-27(33)29(36)35-12-11-34(22-9-10-22)25-3-1-2-4-26(25)35/h1-8,13-14,22,27H,9-12,15-18H2,(H,37,38)/t27-/m0/s1
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| InChIKey |
ZNTFCJJVGGCABY-MHZLTWQESA-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