Altanserin hydrochloride - ≥98%(HPLC) , CAS No.1135280-78-2

CAS: 1135280-78-2 Cat. No.: A287139 Molecular Weight: 447.95

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-4(1H)-quinazolinone hydrochloride | NCGC00025302-02 | 3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one hydrochloride | 4(1H)-Quinazolinone, 3-(2-(4-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2, 3-dihydro-2-thioxo-4(1H)-quinazolinone hydrochloride | NCGC00025302-02 | 3-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-2-thioxo-2, 3-dihydroquinazolin-4(1H)-one hydrochloride | 4(1H)-Quinazolinone, 3-(2-(4-

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective 5-HT2Areceptor antagonist (Kivalues are 0.13, 4.55, 40, 62 and 1570 nM at 5-HT2A, α1, 5-HT2C, D2and 5-HT1Arespectively). Centrally active following systemic administrationin vivo.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.Cl
• IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
• InChIKey: JFPPLMAMMZZOEA-UHFFFAOYSA-N
• INCHI: 1S/C22H22FN3O2S.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;/h1-8,16H,9-14H2,(H,24,29);1H
• Isomeric SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.Cl
• Molecular Weight: 447.95
• Reaxy-Rn: 30107459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30107459&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Quinazolines Aryl alkyl ketones Benzoyl derivatives 2-Thiopyrimidines Fluorobenzenes Pyrimidinethiones Pyrimidones Gamma-amino ketones Piperidines Aryl fluorides Heteroaromatic compounds Vinylogous amides Lactams Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Diazanaphthalene - Quinazoline - Aryl alkyl ketone - Benzoyl - Pyrimidone - Pyrimidinethione - 2-thiopyrimidine - Halobenzene - Fluorobenzene - Thiopyrimidine - Pyrimidine - Aryl fluoride - Gamma-aminoketone - Piperidine - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Thiourea - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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)

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)

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 8.96, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 448.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 447.118 Da
• Monoisotopic Mass: 447.118 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 630.000
• 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