General Information of the Compound
| Compound ID |
CP0875711
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| Compound Name |
4-((1R)-2-{[6-({4-[3-(Cyclohexylsulfonyl)phenyl]butyl}oxy)hexyl]amino}-1-hydroxyethyl)-2-(hydroxymethyl)phenol acetate salt
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| Structure |
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| Formula |
C33H51NO8S
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| Molecular Weight |
621.837
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| Canonical SMILES |
CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCCC1
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| InChI |
InChI=1S/C31H47NO6S.C2H4O2/c33-24-27-22-26(16-17-30(27)34)31(35)23-32-18-7-1-2-8-19-38-20-9-6-11-25-12-10-15-29(21-25)39(36,37)28-13-4-3-5-14-28;1-2(3)4/h10,12,15-17,21-22,28,31-35H,1-9,11,13-14,18-20,23-24H2;1H3,(H,3,4)/t31-;/m0./s1
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| InChIKey |
XGUUVCHIJQZJQA-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