General Information of the Compound
| Compound ID |
CP0405320
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| Compound Name |
3-[2,5-dichloro-4-[[(2S,4S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-fluoropyrrolidin-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 |
C32H41Cl2FN4O7
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| Molecular Weight |
683.605
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| Canonical SMILES |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CCc1cc(Cl)c(CN2C[C@@H](F)C[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C32H41Cl2FN4O7/c33-22-12-19(23(34)11-18(22)5-8-29(43)36-14-27(41)30(44)31(45)28(42)17-40)15-37-16-20(35)13-26(37)32(46)39-10-9-38(21-6-7-21)24-3-1-2-4-25(24)39/h1-4,11-12,20-21,26-28,30-31,40-42,44-45H,5-10,13-17H2,(H,36,43)/t20-,26-,27-,28+,30+,31+/m0/s1
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| InChIKey |
DPDGVKIIRCOGEZ-QZOOIAGPSA-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