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Basic Description
| Synonyms | CHEBI:36805 | Dothiepin hydrochloride | 11-[3-(Dimethylamino)propylidene]-6,e]thiepine hydrochloride | 1-Propanamine,e]thiepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride | AKOS000321190 | DOSULEPIN HYDROCHLORIDE [JAN] | Dothiepin Hydrochloride; Dosulepin |
|---|---|
| Specifications & Purity | ≥95% |
| Storage Temp | Store at 2-8°C |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Dothiepin hydrochloride is a tricyclic antidepressant. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Benzothiepins
- Subclass Dibenzothiepins
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Class
Benzothiepins
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiepins |
| Subclass | Dibenzothiepins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dibenzothiepins |
| Alternative Parents | Alkylarylthioethers Benzenoids Trialkylamines Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Dibenzothiepin - Aryl thioether - Alkylarylthioether - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dibenzothiepins. These are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. |
| External Descriptors | dothiepin hydrochloride |
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Associated Targets(Human)
GLP1R
Tclin
Glucagon-like peptide 1 receptor (111429 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Huh-7 (12904 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4A
Tchem
Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMAD3
Tchem
Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GMNN
Tbio
Geminin (128009 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATXN2
Tbio
Ataxin-2 (54410 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
USP1
Tchem
Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IDH1
Tclin
Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
rep
Replicase polyprotein 1ab (378 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Middle East respiratory syndrome-related coronavirus (220 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride |
|---|---|
| INCHI | InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+; |
| InChIKey | XUPZAARQDNSRJB-SJDTYFKWSA-N |
| Smiles | CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl |
| Isomeric SMILES | CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31.Cl |
| WGK Germany | 3 |
| RTECS | HQ2975000 |
| Molecular Weight | 331.90 |
| Reaxy-Rn | 4339832 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4339832&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2209335 |
Certificate of Analysis | Aug 10, 2022 | D336042 |
| J2209325 |
Certificate of Analysis | Aug 10, 2022 | D336042 |
| J2209337 |
Certificate of Analysis | Aug 10, 2022 | D336042 |
| J2209336 |
Certificate of Analysis | Aug 10, 2022 | D336042 |
Chemical and Physical Properties
| Solubility | Soluble in DMSO (≥26 mg/mL), water (1:2), alcohol (1:8), and chloroform (1:2). |
|---|---|
| Refractive Index | n20D~1.66 (Predicted) |
| Molecular Weight | 331.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 331.116 Da |
| Monoisotopic Mass | 331.116 Da |
| Topological Polar Surface Area | 28.500 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 363.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
Solution Calculators
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