General Information of the Compound
| Compound ID |
CP0853672
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| Compound Name |
4-[(1R)-2-({6-[4-(1,1-Dioxido-3,4-dihydro-2H-thiochromen-7-yl)butoxy]hexyl}amino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol formate salt
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| Structure |
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| Formula |
C29H43NO8S
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| Molecular Weight |
565.729
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| Canonical SMILES |
O=CO.O=S1(=O)CCCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
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| InChI |
InChI=1S/C28H41NO6S.CH2O2/c30-21-25-19-24(12-13-26(25)31)27(32)20-29-14-4-1-2-5-15-35-16-6-3-8-22-10-11-23-9-7-17-36(33,34)28(23)18-22;2-1-3/h10-13,18-19,27,29-32H,1-9,14-17,20-21H2;1H,(H,2,3)/t27-;/m0./s1
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| InChIKey |
UCSRCNDVOKNFMP-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