General Information of the Compound
| Compound ID |
CP0389624
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| Compound Name |
[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl] 6-chloro-3-(3-methoxy-3-oxopropyl)-1-benzofuran-5-carboxylate
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| Structure |
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| Formula |
C30H26ClN3O6
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| Molecular Weight |
560.006
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| Canonical SMILES |
COC(=O)CCc1coc2cc(Cl)c(cc12)C(=O)Oc1ccncc1C(=O)N1CCN(C2CC2)c2ccccc12
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| InChI |
InChI=1S/C30H26ClN3O6/c1-38-28(35)9-6-18-17-39-27-15-23(31)21(14-20(18)27)30(37)40-26-10-11-32-16-22(26)29(36)34-13-12-33(19-7-8-19)24-4-2-3-5-25(24)34/h2-5,10-11,14-17,19H,6-9,12-13H2,1H3
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| InChIKey |
QYYBCTHIUVFMLW-UHFFFAOYSA-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