General Information of the Compound
| Compound ID |
CP0402212
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| Compound Name |
N-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methyl]-2-(2-methoxyphenoxy)ethanamine
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| Structure |
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| Formula |
C26H29NO4
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| Molecular Weight |
419.521
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| Canonical SMILES |
COc1ccccc1OCCNC[C@@H]1COCC(O1)(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C26H29NO4/c1-28-24-14-8-9-15-25(24)30-17-16-27-18-23-19-29-20-26(31-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,27H,16-20H2,1H3/t23-/m1/s1
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| InChIKey |
HIASEHRDTBGCHW-HSZRJFAPSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000048 | PC-3 | Homo sapiens (Human) | 2 |
| 1 |
LC50 = 29000 nM
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TI
LI
LO
TS
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| 2 |
LC50 = 35100 nM
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TI
LI
LO
TS
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