General Information of the Compound
| Compound ID |
CP0472992
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| Compound Name |
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxypyrrolidin-2-yl]methanone
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| Structure |
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| Formula |
C24H27Cl2N3O2
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| Molecular Weight |
460.405
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| Canonical SMILES |
CO[C@@H]1C[C@H](N(Cc2cc(Cl)ccc2Cl)C1)C(=O)N1CCN(C2CC2)c2ccccc12
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| InChI |
InChI=1S/C24H27Cl2N3O2/c1-31-19-13-23(27(15-19)14-16-12-17(25)6-9-20(16)26)24(30)29-11-10-28(18-7-8-18)21-4-2-3-5-22(21)29/h2-6,9,12,18-19,23H,7-8,10-11,13-15H2,1H3/t19-,23+/m1/s1
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| InChIKey |
YKEKXUZALGCYOY-XXBNENTESA-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