General Information of the Compound
| Compound ID |
CP0405857
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| Compound Name |
4-[3-[3-(3-benzhydryl-6-oxopyridazin-1-yl)propyl]phenoxy]butanoic acid
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| Structure |
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| Formula |
C30H30N2O4
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| Molecular Weight |
482.58
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| Canonical SMILES |
OC(=O)CCCOc1cccc(CCCn2nc(ccc2=O)C(c2ccccc2)c2ccccc2)c1
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| InChI |
InChI=1S/C30H30N2O4/c33-28-19-18-27(30(24-12-3-1-4-13-24)25-14-5-2-6-15-25)31-32(28)20-8-11-23-10-7-16-26(22-23)36-21-9-17-29(34)35/h1-7,10,12-16,18-19,22,30H,8-9,11,17,20-21H2,(H,34,35)
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| InChIKey |
VMMHBVUKRFYWDE-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: PT00301, Chemoattractant receptor-homologous molecule expressed on Th2 cells
Protein ID: PT01054, Prostaglandin D2 receptor
Protein ID: PT01171, Prostaglandin D2 receptor 2