General Information of the Compound
| Compound ID |
CP0441231
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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-[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]ethoxy]ethoxy]ethyl]propanamide
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| Structure |
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| Formula |
C70H82Cl4N8O14
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| Molecular Weight |
1401.28
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| Canonical SMILES |
Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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| InChI |
InChI=1S/C70H82Cl4N8O14/c71-55-45-65(95-63-17-19-75-47-53(63)69(85)81-25-23-79(51-11-12-51)59-5-1-3-7-61(59)81)57(73)43-49(55)9-15-67(83)77-21-27-87-29-31-89-33-35-91-37-39-93-41-42-94-40-38-92-36-34-90-32-30-88-28-22-78-68(84)16-10-50-44-58(74)66(46-56(50)72)96-64-18-20-76-48-54(64)70(86)82-26-24-80(52-13-14-52)60-6-2-4-8-62(60)82/h1-8,17-20,43-48,51-52H,9-16,21-42H2,(H,77,83)(H,78,84)
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| InChIKey |
LKFQNWRJVVYLHV-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