General Information of the Compound
| Compound ID |
CP0374257
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| Compound Name |
N-[[(2R)-5,5-diphenyl-1,4-dioxan-2-yl]methyl]-2-phenoxyethanamine
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| Structure |
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| Formula |
C25H27NO3
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| Molecular Weight |
389.495
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| Canonical SMILES |
C(COc1ccccc1)NC[C@@H]1COC(CO1)(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C25H27NO3/c1-4-10-21(11-5-1)25(22-12-6-2-7-13-22)20-28-24(19-29-25)18-26-16-17-27-23-14-8-3-9-15-23/h1-15,24,26H,16-20H2/t24-/m1/s1
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| InChIKey |
BQBVUOHGBBXQLG-XMMPIXPASA-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 |
GI50 = 9900 nM
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TI
LI
LO
TS
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| 2 |
LC50 = 45200 nM
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TI
LI
LO
TS
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