General Information of the Compound
| Compound ID |
CP0888635
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| Compound Name |
3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethyl}amino)hexyl]oxy}butyl)-N,N-dimethylbenzenesulfonamide acetate salt
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| Structure |
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| Formula |
C29H46N2O8S
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| Molecular Weight |
582.76
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| Canonical SMILES |
CC(=O)O.CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
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| InChI |
InChI=1S/C27H42N2O6S.C2H4O2/c1-29(2)36(33,34)25-12-9-11-22(18-25)10-5-8-17-35-16-7-4-3-6-15-28-20-27(32)23-13-14-26(31)24(19-23)21-30;1-2(3)4/h9,11-14,18-19,27-28,30-32H,3-8,10,15-17,20-21H2,1-2H3;1H3,(H,3,4)/t27-;/m0./s1
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| InChIKey |
TXVUSAOBBALKPN-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