General Information of the Compound
| Compound ID |
CP0850211
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| Compound Name |
N-Cyclohexyl-3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide acetate salt
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| Structure |
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| Formula |
C33H52N2O8S
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| Molecular Weight |
636.852
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| Canonical SMILES |
CC(=O)O.O=S(=O)(NC1CCCCC1)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
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| InChI |
InChI=1S/C31H48N2O6S.C2H4O2/c34-24-27-22-26(16-17-30(27)35)31(36)23-32-18-7-1-2-8-19-39-20-9-6-11-25-12-10-15-29(21-25)40(37,38)33-28-13-4-3-5-14-28;1-2(3)4/h10,12,15-17,21-22,28,31-36H,1-9,11,13-14,18-20,23-24H2;1H3,(H,3,4)/t31-;/m0./s1
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| InChIKey |
BKRQPAVUGJZATC-YNMZEGNTSA-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