General Information of the Compound
| Compound ID |
CP0853673
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| Compound Name |
4-[(1R)-2-({6-[4-(1,1-Dioxo-2,3-dihydro-1-benzothien-6-yl)butoxy]hexyl}amino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol acetate salt
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| Structure |
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| Formula |
C29H43NO8S
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| Molecular Weight |
565.729
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| Canonical SMILES |
CC(=O)O.O=S1(=O)CCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
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| InChI |
InChI=1S/C27H39NO6S.C2H4O2/c29-20-24-18-23(10-11-25(24)30)26(31)19-28-13-4-1-2-5-14-34-15-6-3-7-21-8-9-22-12-16-35(32,33)27(22)17-21;1-2(3)4/h8-11,17-18,26,28-31H,1-7,12-16,19-20H2;1H3,(H,3,4)/t26-;/m0./s1
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| InChIKey |
ZWYFOZRMWRZXRX-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