General Information of the Compound
| Compound ID |
CP0387113
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| Compound Name |
1-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
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| Structure |
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| Formula |
C33H45Cl2N5O8S
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| Molecular Weight |
742.723
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C33H45Cl2N5O8S/c34-22-14-29(48-12-4-3-9-36-33(47)37-15-27(42)30(44)31(45)28(43)17-41)23(35)13-20(22)16-38-19-49-18-26(38)32(46)40-11-10-39(21-7-8-21)24-5-1-2-6-25(24)40/h1-2,5-6,13-14,21,26-28,30-31,41-45H,3-4,7-12,15-19H2,(H2,36,37,47)/t26-,27-,28+,30+,31+/m0/s1
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| InChIKey |
ALXHXHRYAGVBED-XRXSYTHDSA-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