General Information of the Compound
| Compound ID |
CP0877391
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| Compound Name |
2-(Hydroxymethyl)-4-{(1R)-1-hydroxy-2-[(6-{4-[3-(morpholin-4-ylsulfonyl)phenyl]butoxy}hexyl)amino]ethyl}phenol acetate salt
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| Structure |
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| Formula |
C31H48N2O9S
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| Molecular Weight |
624.797
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| Canonical SMILES |
CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)N1CCOCC1
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| InChI |
InChI=1S/C29H44N2O7S.C2H4O2/c32-23-26-21-25(11-12-28(26)33)29(34)22-30-13-4-1-2-5-16-37-17-6-3-8-24-9-7-10-27(20-24)39(35,36)31-14-18-38-19-15-31;1-2(3)4/h7,9-12,20-21,29-30,32-34H,1-6,8,13-19,22-23H2;1H3,(H,3,4)/t29-;/m0./s1
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| InChIKey |
LXBXMZRUYAZNDE-JMAPEOGHSA-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