General Information of the Compound
| Compound ID |
CP0505716
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| Compound Name |
Butyl-carbamic acid 4-[5-(2-methoxy-phenoxy)-6-(5-methyl-pyridine-2-sulfonylamino)-2-morpholin-4-yl-pyrimidin-4-yloxy]-but-2-ynyl ester
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| Structure |
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| Formula |
C30H36N6O8S
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| Molecular Weight |
640.719
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| Canonical SMILES |
CCCCNC(=O)OCC#CCOc1nc(nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC)N1CCOCC1
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| InChI |
InChI=1S/C30H36N6O8S/c1-4-5-14-31-30(37)43-18-9-8-17-42-28-26(44-24-11-7-6-10-23(24)40-3)27(33-29(34-28)36-15-19-41-20-16-36)35-45(38,39)25-13-12-22(2)21-32-25/h6-7,10-13,21H,4-5,14-20H2,1-3H3,(H,31,37)(H,33,34,35)
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| InChIKey |
IBNKZYKCCCSKLB-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