General Information of the Compound
| Compound ID |
CP0463626
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| Compound Name |
6-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
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| Structure |
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| Formula |
C35H41Cl2N5O8S
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| Molecular Weight |
762.713
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)nc1
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| InChI |
InChI=1S/C35H41Cl2N5O8S/c36-24-12-31(50-17-22-6-5-20(13-38-22)34(48)39-14-29(44)32(46)33(47)30(45)16-43)25(37)11-21(24)15-40-19-51-18-28(40)35(49)42-10-9-41(23-7-8-23)26-3-1-2-4-27(26)42/h1-6,11-13,23,28-30,32-33,43-47H,7-10,14-19H2,(H,39,48)/t28-,29-,30+,32+,33+/m0/s1
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| InChIKey |
IMMOUPYITUIBHH-KVWIHSIESA-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