General Information of the Compound
| Compound ID |
CP0853659
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| Compound Name |
2-(Hydroxymethyl)-4-((1R)-1-hydroxy-2-{[6-({4-[4-(methylsulfonyl)phenyl]butyl}oxy)hexyl]amino}ethyl)phenol acetate salt
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| Structure |
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| Formula |
C28H43NO8S
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| Molecular Weight |
553.718
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| Canonical SMILES |
CC(=O)O.CS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
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| InChI |
InChI=1S/C26H39NO6S.C2H4O2/c1-34(31,32)24-12-9-21(10-13-24)8-4-7-17-33-16-6-3-2-5-15-27-19-26(30)22-11-14-25(29)23(18-22)20-28;1-2(3)4/h9-14,18,26-30H,2-8,15-17,19-20H2,1H3;1H3,(H,3,4)/t26-;/m0./s1
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| InChIKey |
DWZWKIJGNMJFHV-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