General Information of the Compound
| Compound ID |
CP0851887
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| Compound Name |
N-[3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)-5-methylphenyl]urea acetate salt
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| Structure |
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| Formula |
C29H45N3O7
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| Molecular Weight |
547.693
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| Canonical SMILES |
CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
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| InChI |
InChI=1S/C27H41N3O5.C2H4O2/c1-20-14-21(16-24(15-20)30-27(28)34)8-4-7-13-35-12-6-3-2-5-11-29-18-26(33)22-9-10-25(32)23(17-22)19-31;1-2(3)4/h9-10,14-17,26,29,31-33H,2-8,11-13,18-19H2,1H3,(H3,28,30,34);1H3,(H,3,4)/t26-;/m0./s1
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| InChIKey |
RPQAXQLHOQFGDI-SNYZSRNZSA-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