General Information of the Compound
| Compound ID |
CP0913516
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| Compound Name |
1-{[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)phenyl]methyl}-2,4-imidazolidinedione acetate salt
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| Structure |
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| Formula |
C31H45N3O8
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| Molecular Weight |
587.714
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| Canonical SMILES |
CC(=O)O.O=C1CN(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
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| InChI |
InChI=1S/C29H41N3O6.C2H4O2/c33-21-25-17-24(11-12-26(25)34)27(35)18-30-13-4-1-2-5-14-38-15-6-3-8-22-9-7-10-23(16-22)19-32-20-28(36)31-29(32)37;1-2(3)4/h7,9-12,16-17,27,30,33-35H,1-6,8,13-15,18-21H2,(H,31,36,37);1H3,(H,3,4)/t27-;/m0./s1
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| InChIKey |
WGAMYTRJCLBYON-YCBFMBTMSA-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: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor