General Information of the Compound
| Compound ID |
CP0460892
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid {2-cyclopropyl-5-(2-methoxy-phenoxy)-6-[3-(toluene-4-sulfonylamino)-propoxy]-pyrimidin-4-yl}-amide
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| Structure |
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| Formula |
C32H37N5O7S2
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| Molecular Weight |
667.81
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCCNS(=O)(=O)c1ccc(C)cc1)C1CC1
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| InChI |
InChI=1S/C32H37N5O7S2/c1-21(2)24-14-17-28(33-20-24)46(40,41)37-31-29(44-27-9-6-5-8-26(27)42-4)32(36-30(35-31)23-12-13-23)43-19-7-18-34-45(38,39)25-15-10-22(3)11-16-25/h5-6,8-11,14-17,20-21,23,34H,7,12-13,18-19H2,1-4H3,(H,35,36,37)
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| InChIKey |
YLMSOIIFAYJNMX-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