General Information of the Compound
| Compound ID |
CP0415579
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| Compound Name |
N-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl]thiophene-2-sulfonamide
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| Structure |
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| Formula |
C31H32N6O7S3
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| Molecular Weight |
696.833
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCNS(=O)(=O)c1cccs1)-c1ncccn1
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| InChI |
InChI=1S/C31H32N6O7S3/c1-31(2,3)21-12-14-22(15-13-21)46(38,39)37-27-26(44-24-10-6-5-9-23(24)42-4)30(36-29(35-27)28-32-16-8-17-33-28)43-19-18-34-47(40,41)25-11-7-20-45-25/h5-17,20,34H,18-19H2,1-4H3,(H,35,36,37)
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| InChIKey |
ASUNSLBCCFVKJD-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