Eplivanserin (mixture) - ≥99% , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.130581-13-4, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 130581-13-4 Cat. No.: E650786 Molecular Weight: 328.38 EC Number: 663-560-0 PubChem CID: 135456190

GRADE & PURITY ≥99%

Synonyms

SR-01000944919 | SR-01000944919-1 | DB12177 | OXAZEPAM [JAN] | SR46349 | SR-46349 | Eplivanserin [INN] | Eplivanserin [USAN:INN:BAN] | L001389 | PDSP2_001557 | BDBM81780 | Eplivanserin (USAN/INN) | 4-[(1E,3Z)-3-{[2-(Dimethylamino)ethoxy]imino}-3-(2-fluoro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Eplivanserin mixture (SR-46349 mixture) is a selective serotonin reuptake inhibitor and a 5-HT 2A receptor antagonist, extracted from patent WO 2005/002578 A1

Form:Solid

IC50& Target:5-HT 2A Receptor

Specifications

Synonyms

SR-01000944919 | SR-01000944919-1 | DB12177 | OXAZEPAM [JAN] | SR46349 | SR-46349 | Eplivanserin [INN] | Eplivanserin [USAN:INN:BAN] | L001389 | PDSP2_001557 | BDBM81780 | Eplivanserin (USAN/INN) | 4-[(1E, 3Z)-3-{[2-(Dimethylamino)ethoxy]imino}-3-(2-fluoro

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Eplivanserin mixture (SR-46349 mixture) is a selective serotonin reuptake inhibitor and a 5-HT 2A receptor antagonist, extracted from patent WO 2005/002578 A1.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Serotonin 2a (5-HT2a) receptor antagonist

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F
• IUPAC Name: 4-[(E,3Z)-3-[2-(dimethylamino)ethoxyimino]-3-(2-fluorophenyl)prop-1-enyl]phenol
• InChIKey: VAIOZOCLKVMIMN-PRJWTAEASA-N
• INCHI: 1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-
• Isomeric SMILES: CN(C)CCO/N=C(/C=C/C1=CC=C(C=C1)O)\C2=CC=CC=C2F
• Alternate CAS: 130579-75-8
• PubChem CID: 135456190
• MeSH Entry Terms: 4-((3Z)-3-(2-dimethylaminoethyl)oxyimino-3-(2-fluorophenyl)propen-1-yl)phenol hemifumarate;SR 46349;SR 46349B;SR-46349;SR-46349B
• Molecular Weight: 328.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Cinnamylphenols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Cinnamylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamylphenols
• Alternative Parents: Styrenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Trialkylamines Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamylphenol - Styrene - Fluorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
• External Descriptors: Not available

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(Human)

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (380.66 mM; Need ultrasonic)
• Molecular Weight: 328.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 328.159 Da
• Monoisotopic Mass: 328.159 Da
• Topological Polar Surface Area: 45.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1