General Information of the Compound
| Compound ID |
CP0375994
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| Compound Name |
Butyl-carbamic acid 4-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yloxy]-but-2-ynyl ester
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| Structure |
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| Formula |
C33H36N6O7S
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| Molecular Weight |
660.753
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| Canonical SMILES |
CCCCNC(=O)OCC#CCOc1nc(nc(NS(=O)(=O)c2ccc(cn2)C(C)C)c1Oc1ccccc1OC)-c1ccncc1
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| InChI |
InChI=1S/C33H36N6O7S/c1-5-6-17-35-33(40)45-21-10-9-20-44-32-29(46-27-12-8-7-11-26(27)43-4)31(37-30(38-32)24-15-18-34-19-16-24)39-47(41,42)28-14-13-25(22-36-28)23(2)3/h7-8,11-16,18-19,22-23H,5-6,17,20-21H2,1-4H3,(H,35,40)(H,37,38,39)
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| InChIKey |
UUIMPPMXRVSIPX-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