General Information of the Compound
| Compound ID |
CP0405318
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| Compound Name |
2-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methylsulfanyl]-3-methylimidazole-4-carboxylic acid
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| Structure |
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| Formula |
C28H29Cl2N5O3S2
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| Molecular Weight |
618.612
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| Canonical SMILES |
Cn1c(SCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)ncc1C(O)=O
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| InChI |
InChI=1S/C28H29Cl2N5O3S2/c1-32-24(27(37)38)12-31-28(32)40-14-18-11-20(29)17(10-21(18)30)13-33-16-39-15-25(33)26(36)35-9-8-34(19-6-7-19)22-4-2-3-5-23(22)35/h2-5,10-12,19,25H,6-9,13-16H2,1H3,(H,37,38)/t25-/m0/s1
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| InChIKey |
GTUHEHCURMGSCI-VWLOTQADSA-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