General Information of the Compound
| Compound ID |
CP0708202
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| Compound Name |
4-((1R)-2-{[6-({4-[3-(Cyclopentylsulfonyl)phenyl]butyl}oxy)-hexyl]amino}-1-hydroxyethyl)-2-(hydroxymethyl)phenol acetate salt
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| Structure |
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| Formula |
C32H49NO8S
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| Molecular Weight |
607.81
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| Canonical SMILES |
CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
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| InChI |
InChI=1S/C30H45NO6S.C2H4O2/c32-23-26-21-25(15-16-29(26)33)30(34)22-31-17-6-1-2-7-18-37-19-8-5-10-24-11-9-14-28(20-24)38(35,36)27-12-3-4-13-27;1-2(3)4/h9,11,14-16,20-21,27,30-34H,1-8,10,12-13,17-19,22-23H2;1H3,(H,3,4)/t30-;/m0./s1
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| InChIKey |
VVUGQHSQCFTHGT-CZCBIWLKSA-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