General Information of the Compound
| Compound ID |
CP0381696
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| Compound Name |
4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-ylpyridin-2-yl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
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| Structure |
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| Formula |
C33H35N7O8S
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| Molecular Weight |
689.751
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1
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| InChI |
InChI=1S/C33H35N7O8S/c1-23(2)24-13-14-28(35-22-24)49(42,43)39-30-29(48-26-11-5-4-10-25(26)44-3)31(38-32(37-30)40-16-20-45-21-17-40)46-18-8-9-19-47-33(41)36-27-12-6-7-15-34-27/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,34,36,41)(H,37,38,39)
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| InChIKey |
ITRTVLHSTSAZIL-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