General Information of the Compound
| Compound ID |
CP0399336
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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-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]hexanamide
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| Structure |
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| Formula |
C42H45BF2N6O5S
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| Molecular Weight |
794.734
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| Canonical SMILES |
OC(CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1cccc2[nH]ccc12
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| InChI |
InChI=1S/C42H45BF2N6O5S/c44-43(45)50-31(14-15-32(50)26-33-16-19-38(51(33)43)40-8-5-25-57-40)13-10-30-11-17-35(18-12-30)55-29-42(54)48-21-3-1-2-9-41(53)49-24-23-46-27-34(52)28-56-39-7-4-6-37-36(39)20-22-47-37/h4-8,10-20,22,25-26,34,46-47,52H,1-3,9,21,23-24,27-29H2,(H,48,54)(H,49,53)/b13-10+
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| InChIKey |
XSDXBRNBCVMTEE-JLHYYAGUSA-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