Benzydamine HCl - ≥97% , Cyclooxygenase inhibitor, CAS No.132-69-4, Cyclooxygenase inhibitor

CAS: 132-69-4 Cat. No.: B129528 Molecular Weight: 345.87 EC Number: 205-076-0

GRADE & PURITY ≥97%

Synonyms

AF 864 | Benzydamine (hydrochloride) | Benzydamine HCl | s4165 | 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, hydrochloride | BENZYDAMINE HYDROCHLORIDE [USAN] | HY-30235A | NCGC00016397-04 | Not available;Benzydamine HCl | NSC75

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Benzydamine hydrochloride has anti-inflammatory, analgesic, antipyretic and local anesthetic activity

Specifications

Synonyms

AF 864 | Benzydamine (hydrochloride) | Benzydamine HCl | s4165 | 1-Propanamine, N, N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, hydrochloride | BENZYDAMINE HYDROCHLORIDE [USAN] | HY-30235A | NCGC00016397-04 | Not available;Benzydamine HCl | NSC75

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Prostaglandin synthetase inhibitor. Locally-acting NSAID. Shows analgesic and antipyretic effects in vivo. Orally active.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

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

≥97%

Names and Identifiers

• Pubchem Sid: 504753985
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753985
• Canonical Smiles: CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3.Cl
• IUPAC Name: 3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride
• InChIKey: HNNIWKQLJSNAEQ-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
• Isomeric SMILES: CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3.Cl
• WGK Germany: 3
• RTECS: NK7875000
• Alternate CAS: 642-72-8
• Molecular Weight: 345.87
• Reaxy-Rn: 4282836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4282836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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 water, alcohol, methanol, chloroform, and DMSO.
• Sensitivity: Heat sensitive
• Melt Point(°C): 156-161°C
• Molecular Weight: 345.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 345.161 Da
• Monoisotopic Mass: 345.161 Da
• Topological Polar Surface Area: 30.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 344.000
• 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

References

1. Guohao Cheng, Xing Li, Zhao Li, Kaixin Zhao, Guifen Zhu.  (2023)  Deep eutectic solvent-imprinted polymer based on magnetic UiO-66-NH2 for fast and selective removal of benzydamine hydrochloride in environmental samples.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2023.121343]

2. Weisi Wang, Jun Li, Wenjing Qi, Ying Chen, Mengxiao Tian, Chuanchuan Wu, Yao Zhang, Yingfang Yu, Shuai Han, Xiumin Han, Liping Duan, Wenbao Zhang.  (2024)  Drug repurposing for hard-to-treat human alveolar echinococcosis: pyronaridine and beyond.  PARASITOLOGY,      [PMID:39508157] [10.1017/S0031182024001124]