General Information of the Compound
| Compound ID |
CP0471004
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| Compound Name |
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4S)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone
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| Structure |
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| Formula |
C23H25Cl2N3O2
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| Molecular Weight |
446.378
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| Canonical SMILES |
O[C@H]1C[C@H](N(Cc2cc(Cl)ccc2Cl)C1)C(=O)N1CCN(C2CC2)c2ccccc12
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| InChI |
InChI=1S/C23H25Cl2N3O2/c24-16-5-8-19(25)15(11-16)13-26-14-18(29)12-22(26)23(30)28-10-9-27(17-6-7-17)20-3-1-2-4-21(20)28/h1-5,8,11,17-18,22,29H,6-7,9-10,12-14H2/t18-,22-/m0/s1
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| InChIKey |
YKOBCNCGERXVSC-AVRDEDQJSA-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