General Information of the Compound
| Compound ID |
CP0403654
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-2-morpholin-4-yl-6-[3-(toluene-4-sulfonylamino)-propoxy]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C33H40N6O8S2
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| Molecular Weight |
712.851
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCCNS(=O)(=O)c1ccc(C)cc1)N1CCOCC1
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| InChI |
InChI=1S/C33H40N6O8S2/c1-23(2)25-12-15-29(34-22-25)49(42,43)38-31-30(47-28-9-6-5-8-27(28)44-4)32(37-33(36-31)39-17-20-45-21-18-39)46-19-7-16-35-48(40,41)26-13-10-24(3)11-14-26/h5-6,8-15,22-23,35H,7,16-21H2,1-4H3,(H,36,37,38)
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| InChIKey |
VKZGOHFGTOOZHY-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