General Information of the Compound
| Compound ID |
CP0499289
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| Compound Name |
3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxyphenyl]-N-[2-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
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| Structure |
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| Formula |
C66H74Cl4N8O12
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| Molecular Weight |
1313.174
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| Canonical SMILES |
Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C66H74Cl4N8O12/c67-51-41-61(89-59-17-19-71-43-49(59)65(81)77-25-23-75(47-11-12-47)55-5-1-3-7-57(55)77)53(69)39-45(51)9-15-63(79)73-21-27-83-29-31-85-33-35-87-37-38-88-36-34-86-32-30-84-28-22-74-64(80)16-10-46-40-54(70)62(42-52(46)68)90-60-18-20-72-44-50(60)66(82)78-26-24-76(48-13-14-48)56-6-2-4-8-58(56)78/h1-8,17-20,39-44,47-48H,9-16,21-38H2,(H,73,79)(H,74,80)
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| InChIKey |
DUCLZGWXZLMMTP-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