General Information of the Compound
| Compound ID |
CP0391956
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| Compound Name |
3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
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| Structure |
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| Formula |
C34H47Cl2N5O7S
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| Molecular Weight |
740.751
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| Canonical SMILES |
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C34H47Cl2N5O7S/c1-38(17-29(43)31(45)32(46)30(44)18-42)34(48)37-11-5-4-6-21-14-25(36)22(15-24(21)35)16-39-20-49-19-28(39)33(47)41-13-12-40(23-9-10-23)26-7-2-3-8-27(26)41/h2-3,7-8,14-15,23,28-32,42-46H,4-6,9-13,16-20H2,1H3,(H,37,48)/t28-,29-,30+,31+,32+/m0/s1
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| InChIKey |
LYYFIIIMQLYSPV-PCYHVKPNSA-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