General Information of the Compound
| Compound ID |
CP0399054
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| Compound Name |
6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]ethoxy]ethoxy]ethyl]hexanamide
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| Structure |
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| Formula |
C47H56BF2N5O7S
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| Molecular Weight |
883.868
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| Canonical SMILES |
OC(CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
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| InChI |
InChI=1S/C47H56BF2N5O7S/c1-2-9-37-10-5-6-11-44(37)62-34-41(56)33-51-25-27-59-29-30-60-28-26-53-46(57)13-4-3-7-24-52-47(58)35-61-42-21-15-36(16-22-42)14-17-38-18-19-39-32-40-20-23-43(45-12-8-31-63-45)55(40)48(49,50)54(38)39/h2,5-6,8,10-12,14-23,31-32,41,51,56H,1,3-4,7,9,13,24-30,33-35H2,(H,52,58)(H,53,57)/b17-14+
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| InChIKey |
IKDADGNGNUKYHI-SAPNQHFASA-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