General Information of the Compound
| Compound ID |
CP0457321
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| Compound Name |
4-{2-[2-Carboxy-2-(4,6-dimethyl-pyrimidin-2-yloxy)-1,1-diphenyl-ethoxy]-ethyl}-benzoic acid
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| Structure |
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| Formula |
C30H28N2O6
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| Molecular Weight |
512.562
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| Canonical SMILES |
Cc1cc(C)nc(OC(C(O)=O)C(OCCc2ccc(cc2)C(O)=O)(c2ccccc2)c2ccccc2)n1
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| InChI |
InChI=1S/C30H28N2O6/c1-20-19-21(2)32-29(31-20)38-26(28(35)36)30(24-9-5-3-6-10-24,25-11-7-4-8-12-25)37-18-17-22-13-15-23(16-14-22)27(33)34/h3-16,19,26H,17-18H2,1-2H3,(H,33,34)(H,35,36)
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| InChIKey |
JNFNRBRGVCBLHK-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