General Information of the Compound
| Compound ID |
CP0372750
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| Compound Name |
5-Methyl-pyridine-2-sulfonic acid {2-benzo[1,3]dioxol-5-ylmethyl-5-(2-methoxy-phenoxy)-6-[2-(thiophene-2-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C31H29N5O9S3
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| Molecular Weight |
711.8
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(Cc2ccc3OCOc3c2)nc1OCCNS(=O)(=O)c1cccs1
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| InChI |
InChI=1S/C31H29N5O9S3/c1-20-9-12-27(32-18-20)47(37,38)36-30-29(45-24-7-4-3-6-22(24)41-2)31(42-14-13-33-48(39,40)28-8-5-15-46-28)35-26(34-30)17-21-10-11-23-25(16-21)44-19-43-23/h3-12,15-16,18,33H,13-14,17,19H2,1-2H3,(H,34,35,36)
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| InChIKey |
AREIPMZPPUMZCQ-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