General Information of the Compound
| Compound ID |
CP0427898
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| Compound Name |
N-[4-(3,5-dioxohexyl)phenyl]-3-[2-[2-[2-[2-[4-[2-[methyl-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
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| Structure |
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| Formula |
C51H57N5O13S
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| Molecular Weight |
980.106
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| Canonical SMILES |
CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)Cc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
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| InChI |
InChI=1S/C51H57N5O13S/c1-37(57)33-43(58)15-9-38-7-13-42(14-8-38)54-48(59)20-23-63-25-26-64-27-28-65-29-30-66-31-32-67-44-16-10-39(11-17-44)34-50(60)56(2)36-41-35-40(51-52-22-24-68-51)12-18-45(41)46-5-3-4-6-47(46)70(61,62)55-49-19-21-53-69-49/h3-8,10-14,16-19,21-22,24,35,55H,9,15,20,23,25-34,36H2,1-2H3,(H,54,59)
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| InChIKey |
OEJAHNMAKBDSJW-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