General Information of the Compound
| Compound ID |
CP0519721
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| Compound Name |
2-[3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxyphenyl]propanoylamino]acetic acid
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| Structure |
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| Formula |
C28H26Cl2N4O5
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| Molecular Weight |
569.445
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| Canonical SMILES |
OC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C28H26Cl2N4O5/c29-20-14-25(21(30)13-17(20)5-8-26(35)32-16-27(36)37)39-24-9-10-31-15-19(24)28(38)34-12-11-33(18-6-7-18)22-3-1-2-4-23(22)34/h1-4,9-10,13-15,18H,5-8,11-12,16H2,(H,32,35)(H,36,37)
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| InChIKey |
SQYFPTDVJFLIMT-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1