General Information of the Compound
| Compound ID |
CP0405327
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| Compound Name |
5-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-1-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 |
C34H42Cl2N6O8S
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| Molecular Weight |
765.717
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| Canonical SMILES |
Cn1nc(cc1OCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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| InChI |
InChI=1S/C34H42Cl2N6O8S/c1-39-30(12-24(38-39)33(48)37-13-28(44)31(46)32(47)29(45)15-43)50-16-20-11-22(35)19(10-23(20)36)14-40-18-51-17-27(40)34(49)42-9-8-41(21-6-7-21)25-4-2-3-5-26(25)42/h2-5,10-12,21,27-29,31-32,43-47H,6-9,13-18H2,1H3,(H,37,48)/t27-,28-,29+,31+,32+/m0/s1
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| InChIKey |
QOLDJATZPOFBRU-PMFFMQSYSA-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