General Information of the Compound
| Compound ID |
CP0082953
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| Compound Name |
2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]amine;hydrochloride
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| Synonyms |
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-
1,4-benzodioxin-2-methanamine, n-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro-
613-67-2
CHEBI:64098
CHEMBL25554
MLS000859914
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine
WB 4101
WB-4101
WB4101
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| Structure |
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| Formula |
C19H23NO5
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| Molecular Weight |
345.395
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| Canonical SMILES |
COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
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| InChI |
InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
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| InChIKey |
GYSZUJHYXCZAKI-UHFFFAOYSA-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
Protein ID: PT01366, D(3) dopamine receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000048 | PC-3 | Homo sapiens (Human) | 2 |
| 1 |
GI50 = 64600 nM
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TI
LI
LO
TS
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| 2 |
LC50 > 200000 nM
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TI
LI
LO
TS
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Clinical Information about the Compound
Drug 1 ( WB-4101 )
| Drug Name | WB-4101 | ||
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