General Information of the Compound
| Compound ID |
CP0428778
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| Compound Name |
5-Isopropyl-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 |
C29H25N7O6S2
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| Molecular Weight |
631.696
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#C)-c1ccnc(c1)-c1nc(=S)o[nH]1
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| InChI |
InChI=1S/C29H25N7O6S2/c1-5-14-40-28-24(41-22-9-7-6-8-21(22)39-4)27(36-44(37,38)23-11-10-19(16-31-23)17(2)3)32-25(33-28)18-12-13-30-20(15-18)26-34-29(43)42-35-26/h1,6-13,15-17H,14H2,2-4H3,(H,32,33,36)(H,34,35,43)
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| InChIKey |
HTNBCWLAXCOARB-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