General Information of the Compound
| Compound ID |
CP0507739
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| Compound Name |
5-Methyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-2-[2-(5-thioxo-2,5-dihydro-[1,2,4]oxadiazol-3-yl)-pyridin-4-yl]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C27H21N7O6S2
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| Molecular Weight |
603.642
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#C)-c1ccnc(c1)-c1nc(=S)o[nH]1
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| InChI |
InChI=1S/C27H21N7O6S2/c1-4-13-38-26-22(39-20-8-6-5-7-19(20)37-3)25(34-42(35,36)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(41)40-33-24/h1,5-12,14-15H,13H2,2-3H3,(H,30,31,34)(H,32,33,41)
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| InChIKey |
VVHUUKQWKHDRBQ-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