BF-1 - Moligand™, ≥98% , Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor, CAS No.518980-66-0, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor

CAS: 518980-66-0 Cat. No.: B608033 Molecular Weight: 367.50 PubChem CID: 10287037

GRADE & PURITY Moligand™, ≥98%

Synonyms

BF-1|518980-66-0|Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-|366ZW99DGL|UNII-366ZW99DGL|4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine|4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methylpiperidine|GTPL8424|SC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BF-1 is a novel selective 5-HT2 receptor antagonist that acts by blocking neurogenic dural plasma protein extravasation induced by mCPP or BW723C86.BF-1 is used in the study of migraine.

Specifications

Synonyms

BF-1 | 518980-66-0 | Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl- | 366ZW99DGL | UNII-366ZW99DGL | 4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine | 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methylpiperidine | GTPL8424 | SC

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOc1ccc2c(c1)Sc1c(C2=C2CCN(CC2)C)c(OC)ccc1
• IUPAC Name: 4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine
• InChIKey: ANZVBVKYXOGOQC-UHFFFAOYSA-N
• INCHI: 1S/C22H25NO2S/c1-4-25-16-8-9-17-20(14-16)26-19-7-5-6-18(24-3)22(19)21(17)15-10-12-23(2)13-11-15/h5-9,14H,4,10-13H2,1-3H3
• Isomeric SMILES: CCOC1=CC2=C(C=C1)C(=C3CCN(CC3)C)C4=C(C=CC=C4S2)OC
• PubChem CID: 10287037
• Molecular Weight: 367.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers Anisoles Alkyl aryl ethers Piperidines Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Piperidine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• 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 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 367.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 367.161 Da
• Monoisotopic Mass: 367.161 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1