General Information of the Compound
| Compound ID |
CP0453199
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| Compound Name |
2-[[(E)-3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxycarbonyl-3-methyl-1-benzofuran-2-yl]prop-2-enoyl]amino]acetic acid
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| Structure |
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| Formula |
C32H27ClN4O7
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| Molecular Weight |
615.042
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| Canonical SMILES |
Cc1c(\C=C\C(=O)NCC(O)=O)oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)c12
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| InChI |
InChI=1S/C32H27ClN4O7/c1-18-24(10-11-27(38)35-17-28(39)40)43-26-9-8-21(33)30(29(18)26)32(42)44-25-12-13-34-16-20(25)31(41)37-15-14-36(19-6-7-19)22-4-2-3-5-23(22)37/h2-5,8-13,16,19H,6-7,14-15,17H2,1H3,(H,35,38)(H,39,40)/b11-10+
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| InChIKey |
BYPOYJAQQHIBLX-ZHACJKMWSA-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