General Information of the Compound
| Compound ID |
CP0449164
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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-naphthalen-1-yloxypropyl)amino]ethoxy]ethoxy]ethyl]hexanamide
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| Structure |
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| Formula |
C48H54BF2N5O7S
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| Molecular Weight |
893.863
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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)COc1cccc2ccccc12
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| InChI |
InChI=1S/C48H54BF2N5O7S/c50-49(51)55-38(18-19-39(55)32-40-20-23-44(56(40)49)46-12-7-31-64-46)17-14-36-15-21-42(22-16-36)62-35-48(59)53-24-5-1-2-13-47(58)54-26-28-61-30-29-60-27-25-52-33-41(57)34-63-45-11-6-9-37-8-3-4-10-43(37)45/h3-4,6-12,14-23,31-32,41,52,57H,1-2,5,13,24-30,33-35H2,(H,53,59)(H,54,58)/b17-14+
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| InChIKey |
WDAOLHBVTYRJBA-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