General Information of the Compound
| Compound ID |
CP0498524
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| Compound Name |
N-[3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxypropyl]thiophene-2-sulfonamide
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| Structure |
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| Formula |
C32H34N6O7S3
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| Molecular Weight |
710.86
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCCNS(=O)(=O)c1cccs1)-c1ncccn1
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| InChI |
InChI=1S/C32H34N6O7S3/c1-32(2,3)22-13-15-23(16-14-22)47(39,40)38-28-27(45-25-11-6-5-10-24(25)43-4)31(37-30(36-28)29-33-17-8-18-34-29)44-20-9-19-35-48(41,42)26-12-7-21-46-26/h5-8,10-18,21,35H,9,19-20H2,1-4H3,(H,36,37,38)
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| InChIKey |
HDWHUKBOFNHSSO-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