General Information of the Compound
| Compound ID |
CP0493865
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| Compound Name |
5-Methyl-pyridine-2-sulfonic acid [2-(2-hydroxymethyl-pyridin-4-yl)-5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-pyrimidin-4-yl]-amide
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| Structure |
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| Formula |
C26H23N5O6S
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| Molecular Weight |
533.566
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#C)-c1ccnc(CO)c1
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| InChI |
InChI=1S/C26H23N5O6S/c1-4-13-36-26-23(37-21-8-6-5-7-20(21)35-3)25(31-38(33,34)22-10-9-17(2)15-28-22)29-24(30-26)18-11-12-27-19(14-18)16-32/h1,5-12,14-15,32H,13,16H2,2-3H3,(H,29,30,31)
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| InChIKey |
WOOHTOSSXGHYSO-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