Levocabastine Hydrochloride - ≥99% , Histamine H1 receptor antagonist, CAS No.79547-78-7, Histamine H1 receptor antagonist

CAS: 79547-78-7 Cat. No.: L339245 Molecular Weight: 456.98 EC Number: 635-977-8

GRADE & PURITY ≥99%

Synonyms

DTXCID7025508 | LEVOCABASTINE HYDROCHLORIDE [ORANGE BOOK] | Tox21_110695_1 | UNII-124XMA6YEI | R 50,547 | Levophta | Levostin | R50547 | [3S-[1(cis),3α,4β]]-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-4-piperidinecarboxylic acid | R-50,547

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Levocabastine is known to be a histamine H1 receptor antagonist and anti-allergic agent. This product's potent and selective H1 receptor antagonist activity has been clinically applied as a topical treatment for seasonal allergic rhinitis.

Specifications

Synonyms

DTXCID7025508 | LEVOCABASTINE HYDROCHLORIDE [ORANGE BOOK] | Tox21_110695_1 | UNII-124XMA6YEI | R 50, 547 | Levophta | Levostin | R50547 | [3S-[1(cis), 3α, 4β]]-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-4-piperidinecarboxylic acid | R-50, 547

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Non-peptide histamine H1 receptor antagonist; neurotensin NTS2 receptor ligand.

Storage

Store at -20°C, Argon charged

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

Histamine H1 receptor antagonist

Purity

≥99%

Product Properties

• pKa: pKa: 3.57 (Predicted), pKa: 9.38 (Predicted)

Names and Identifiers

• Canonical Smiles: FC(C=C1)=CC=C1[C@@](CC2)(C#N)CC[C@@H]2N(C[C@H]3C)CC[C@]3(C(O)=O)C4=CC=CC=C4.Cl
• IUPAC Name: (3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
• InChIKey: OICFWWJHIMKBCD-SFUPJVRMSA-N
• INCHI: 1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23?,25?,26-;/m1./s1
• Isomeric SMILES: C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl
• WGK Germany: 3
• Molecular Weight: 456.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Aralkylamines Fluorobenzenes Cyclohexylamines Aryl fluorides Trialkylamines Amino acids Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Cyclohexylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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)

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

LMP1 Latent membrane protein 1 (726 Activities)

Discover Target: LMP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (10 mg/ml), methanol, and DMF.
• Sensitivity: Moisture sensitive
• Boil Point(°C): 611° C at 760 mmHg (Predicted)
• Melt Point(°C): 315° C
• Molecular Weight: 457.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 456.198 Da
• Monoisotopic Mass: 456.198 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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