Dosulepin , Serotonin transporter inhibitor, CAS No.113-53-1, Serotonin transporter inhibitor

CAS: 113-53-1 Cat. No.: D671000 Molecular Weight: 295.44 EC Number: 204-031-2

Synonyms

Dosulepin | 3-(6H-Dibenzo(b,e)thiepin-11-yliden)-N,N-dimethylpropylamin | 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin | 3-Dibenzo[b,e]thiepin-11(6H)-ylidine-N,N-dimethyl-propanamine | NCGC00016549-01 | NCGC00016549-05 | UNII-W13O82Z7HL

Storage

Room temperature

Specifications

Synonyms

Dosulepin | 3-(6H-Dibenzo(b, e)thiepin-11-yliden)-N, N-dimethylpropylamin | 11-(3-Dimethylaminopropylidene)-6, 11-dihydrodibenzo(b, e)thiepin | 3-Dibenzo[b, e]thiepin-11(6H)-ylidine-N, N-dimethyl-propanamine | NCGC00016549-01 | NCGC00016549-05 | UNII-W13O82Z7HL

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Serotonin transporter inhibitor

Product Properties

• ALogP: 4.5

Names and Identifiers

• Canonical Smiles: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
• IUPAC Name: (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
• InChIKey: PHTUQLWOUWZIMZ-BOPFTXTBSA-N
• INCHI: 1S/C19H21NS/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/b17-11-
• Isomeric SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31
• WGK Germany: 1
• Molecular Weight: 295.44
• Reaxy-Rn: 1348850
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1348850&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins
      • Subclass Dibenzothiepins

• 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 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 - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 48.2 °F
• Flash Point(°C): 9 °C
• Molecular Weight: 295.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 295.139 Da
• Monoisotopic Mass: 295.139 Da
• Topological Polar Surface Area: 28.500 Ų
• Heavy Atom Count: 21
• 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: 1