General Information of the Compound
| Compound ID |
CP0439373
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid [6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-amide
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| Structure |
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| Formula |
C27H26N6O6S
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| Molecular Weight |
562.608
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCO)-c1ncccn1
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| InChI |
InChI=1S/C27H26N6O6S/c1-18(2)19-11-12-22(30-17-19)40(35,36)33-24-23(39-21-10-5-4-9-20(21)37-3)27(38-16-7-6-15-34)32-26(31-24)25-28-13-8-14-29-25/h4-5,8-14,17-18,34H,15-16H2,1-3H3,(H,31,32,33)
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| InChIKey |
SRQSESHDJDXUDV-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