General Information of the Compound
| Compound ID |
CP0435169
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| Compound Name |
(2S)-1-[2-[3-[4-[[[1-[3-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]propyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
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| Structure |
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| Formula |
C36H55N9O4
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| Molecular Weight |
677.895
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| Canonical SMILES |
CC(C)NC[C@H](O)COc1ccccc1CCCn1cc(CNCc2cn(CCCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
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| InChI |
InChI=1S/C36H55N9O4/c1-27(2)38-21-33(46)25-48-35-15-7-5-11-29(35)13-9-17-44-23-31(40-42-44)19-37-20-32-24-45(43-41-32)18-10-14-30-12-6-8-16-36(30)49-26-34(47)22-39-28(3)4/h5-8,11-12,15-16,23-24,27-28,33-34,37-39,46-47H,9-10,13-14,17-22,25-26H2,1-4H3/t33-,34-/m0/s1
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| InChIKey |
NBTZMFMFCAFRPY-HEVIKAOCSA-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