General Information of the Compound
| Compound ID |
CP0380905
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| Compound Name |
4-tert-Butyl-N-[2-(2-hydroxymethyl-pyridin-4-yl)-5-(2-methoxy-phenoxy)-6-prop-2-ynyloxy-pyrimidin-4-yl]-benzenesulfonamide
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| Structure |
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| Formula |
C30H30N4O6S
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| Molecular Weight |
574.659
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCC#C)-c1ccnc(CO)c1
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| InChI |
InChI=1S/C30H30N4O6S/c1-6-17-39-29-26(40-25-10-8-7-9-24(25)38-5)28(32-27(33-29)20-15-16-31-22(18-20)19-35)34-41(36,37)23-13-11-21(12-14-23)30(2,3)4/h1,7-16,18,35H,17,19H2,2-5H3,(H,32,33,34)
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| InChIKey |
IKSWGOKQGJQKIW-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