General Information of the Compound
| Compound ID |
CP0519723
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| Compound Name |
3-[3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxyphenyl]propanoylamino]propanoic acid
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| Structure |
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| Formula |
C29H28Cl2N4O5
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| Molecular Weight |
583.472
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| Canonical SMILES |
OC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38)
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| InChIKey |
SFKDOFIRXNPMLB-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