General Information of the Compound
| Compound ID |
CP0472996
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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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
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| Structure |
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| Formula |
C33H44Cl2N4O7S
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| Molecular Weight |
711.709
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C33H44Cl2N4O7S/c34-23-14-21(24(35)13-20(23)5-1-4-8-30(43)36-15-28(41)31(44)32(45)29(42)17-40)16-37-19-47-18-27(37)33(46)39-12-11-38(22-9-10-22)25-6-2-3-7-26(25)39/h2-3,6-7,13-14,22,27-29,31-32,40-42,44-45H,1,4-5,8-12,15-19H2,(H,36,43)/t27-,28-,29+,31+,32+/m0/s1
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| InChIKey |
QAVASOZPEDBEIQ-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