General Information of the Compound
| Compound ID |
CP0405306
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| Compound Name |
3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
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| Structure |
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| Formula |
C32H42Cl2N4O7
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| Molecular Weight |
665.615
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C32H42Cl2N4O7/c33-22-15-20(23(34)14-19(22)7-10-29(42)35-16-27(40)30(43)31(44)28(41)18-39)17-36-11-3-6-26(36)32(45)38-13-12-37(21-8-9-21)24-4-1-2-5-25(24)38/h1-2,4-5,14-15,21,26-28,30-31,39-41,43-44H,3,6-13,16-18H2,(H,35,42)/t26-,27-,28+,30+,31+/m0/s1
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| InChIKey |
HIIAUXJGSHQVAZ-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1