General Information of the Compound
| Compound ID |
CP0435168
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| Compound Name |
(2S)-1-[2-[2-[4-[[[1-[2-[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
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| Structure |
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| Formula |
C34H51N9O4
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| Molecular Weight |
649.841
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| Canonical SMILES |
CC(C)NC[C@H](O)COc1ccccc1CCn1cc(CNCc2cn(CCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
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| InChI |
InChI=1S/C34H51N9O4/c1-25(2)36-19-31(44)23-46-33-11-7-5-9-27(33)13-15-42-21-29(38-40-42)17-35-18-30-22-43(41-39-30)16-14-28-10-6-8-12-34(28)47-24-32(45)20-37-26(3)4/h5-12,21-22,25-26,31-32,35-37,44-45H,13-20,23-24H2,1-4H3/t31-,32-/m0/s1
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| InChIKey |
QOXJTXGLPUKWGZ-ACHIHNKUSA-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