General Information of the Compound
| Compound ID |
CP0467199
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| Compound Name |
3-[4-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methyl-N-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]propanamide
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| Structure |
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| Formula |
C52H59N5O13S
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| Molecular Weight |
994.133
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| Canonical SMILES |
CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
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| InChI |
InChI=1S/C52H59N5O13S/c1-38(58)35-44(59)16-9-39-7-14-43(15-8-39)55-49(60)22-25-64-27-28-65-29-30-66-31-32-67-33-34-68-45-17-10-40(11-18-45)12-20-51(61)57(2)37-42-36-41(52-53-24-26-69-52)13-19-46(42)47-5-3-4-6-48(47)71(62,63)56-50-21-23-54-70-50/h3-8,10-11,13-15,17-19,21,23-24,26,36,56H,9,12,16,20,22,25,27-35,37H2,1-2H3,(H,55,60)
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| InChIKey |
YGFGPUBPCDIYGI-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor