SB 399885 hydrochloride - Moligand™, ≥99% , Antagonist of 5-HT 6 receptor, CAS No.402713-80-8, Antagonist of 5-HT 6 receptor

CAS: 402713-80-8 Cat. No.: S275660 Molecular Weight: 482.81 PubChem CID: 10277652

GRADE & PURITY Moligand™, ≥99%

Synonyms

RNKCEBCFUSXSQE-UHFFFAOYSA-N | SB 399885 HYDROCHLORIDE | SB399885 HCl | SB-399885 HCl | N-(3,5-dichloro-2-methoxy-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide Hydrochloride | HY-103099 | N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylb

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

RNKCEBCFUSXSQE-UHFFFAOYSA-N | SB 399885 HYDROCHLORIDE | SB399885 HCl | SB-399885 HCl | N-(3, 5-dichloro-2-methoxy-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide Hydrochloride | HY-103099 | N-(3, 5-dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylb

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent, selective competitive 5-HT 6 antagonist (pK i values are 8.81 and 9.02 for rat and human native receptors, respectively). Orally active, cognitive enhancer in vivo .

Storage

Room temperature, Desiccated

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 6 receptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Cl)Cl)OC)N3CCNCC3.Cl
• IUPAC Name: N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
• InChIKey: RNKCEBCFUSXSQE-UHFFFAOYSA-N
• INCHI: 1S/C18H21Cl2N3O4S.ClH/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2;/h3-4,9-11,21-22H,5-8H2,1-2H3;1H
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Cl)Cl)OC)N3CCNCC3.Cl
• PubChem CID: 10277652
• Molecular Weight: 482.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminobenzenesulfonamides Sulfanilides Aminophenyl ethers Benzenesulfonyl compounds Methoxyanilines Phenoxy compounds Anisoles Dialkylarylamines Dichlorobenzenes Methoxybenzenes Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzenesulfonamide - Benzenesulfonamide - Sulfanilide - Aminophenyl ether - Benzenesulfonyl group - Methoxyaniline - Anisole - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Organosulfonic acid amide - Aryl halide - Aryl chloride - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organic oxide - Organooxygen compound - Amine - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

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

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM and in DMSO to 100 mM
• Molecular Weight: 482.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 481.04 Da
• Monoisotopic Mass: 481.04 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 600.000
• 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: 2

XLogP3