General Information of the Compound
| Compound ID |
CP0446702
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| Compound Name |
(2S)-1-[2-[[4-[[[1-[[2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
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| Structure |
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| Formula |
C32H47N9O4
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| Molecular Weight |
621.787
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| Canonical SMILES |
CC(C)NC[C@H](O)COc1ccccc1Cn1cc(CNCc2cn(Cc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
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| InChI |
InChI=1S/C32H47N9O4/c1-23(2)34-15-29(42)21-44-31-11-7-5-9-25(31)17-40-19-27(36-38-40)13-33-14-28-20-41(39-37-28)18-26-10-6-8-12-32(26)45-22-30(43)16-35-24(3)4/h5-12,19-20,23-24,29-30,33-35,42-43H,13-18,21-22H2,1-4H3/t29-,30-/m0/s1
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| InChIKey |
PHFZQGRUKYLCQX-KYJUHHDHSA-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