General Information of the Compound
| Compound ID |
CP0485190
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| Compound Name |
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N'-methyl-N'-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]pentanediamide
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| Structure |
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| Formula |
C62H86N6O20S
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| Molecular Weight |
1267.459
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| Canonical SMILES |
CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
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| InChI |
InChI=1S/C62H86N6O20S/c1-49(69)46-54(70)16-12-50-10-14-53(15-11-50)66-59(72)19-23-76-26-28-78-30-32-80-34-36-82-38-40-84-42-44-86-45-43-85-41-39-83-37-35-81-33-31-79-29-27-77-24-21-63-58(71)8-5-9-61(73)68(2)48-52-47-51(62-64-22-25-87-62)13-17-55(52)56-6-3-4-7-57(56)89(74,75)67-60-18-20-65-88-60/h3-4,6-7,10-11,13-15,17-18,20,22,25,47,67H,5,8-9,12,16,19,21,23-24,26-46,48H2,1-2H3,(H,63,71)(H,66,72)
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| InChIKey |
SVDLMZYXLYEZOL-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