Dazoxiben hydrochloride - ≥98% , CAS No.74226-22-5

CAS: 74226-22-5 Cat. No.: D412445 Molecular Weight: 268.7

GRADE & PURITY ≥98%

Synonyms

4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid hydrochloride | D03663 | Dazoxiben hydrochloride [USAN] | G5AI939LWF | MLS000028316 | SMR000059339 | BENZOIC ACID, 4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-, MONOHYDROCHLORIDE | Opera_ID_1053 | UK 37248-01 | PVKDFUXBDJPRGU

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Dazoxiben hydrochloride Dazoxiben hydrochloride (HCl) is a potent, selevtive and orally active inhibitor of thromboxane (TX) synthase . Dazoxiben inhibits TXB2 production in clotting human whole blood with IC50 of 0.3 μM and causes parallel enhancement of PGE2 production.

Targets

PGE2 ; TXB2 (Cell-free assay) ; 0.3 μM

Specifications

Synonyms

4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid hydrochloride | D03663 | Dazoxiben hydrochloride [USAN] | G5AI939LWF | MLS000028316 | SMR000059339 | BENZOIC ACID, 4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-, MONOHYDROCHLORIDE | Opera_ID_1053 | UK 37248-01 | PVKDFUXBDJPRGU

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Dazoxiben hydrochloride (HCl) is a potent, selevtive and orally active inhibitor of thromboxane (TX) synthase. Dazoxiben inhibits TXB2 production in clotting human whole blood with IC50 of 0.3 μM and causes parallel enhancement of PGE2 production.

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.

Purity

≥98%

Product Properties

• ALogP: 1.567
• hba_count: 3
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504753671
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753671
• Canonical Smiles: C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2.Cl
• IUPAC Name: 4-(2-imidazol-1-ylethoxy)benzoic acid;hydrochloride
• InChIKey: PVKDFUXBDJPRGU-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3.ClH/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14;/h1-6,9H,7-8H2,(H,15,16);1H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2.Cl
• Molecular Weight: 268.7
• Reaxy-Rn: 4278766
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4278766&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Imidazolyl carboxylic acids and derivatives Benzoyl derivatives Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Imidazolyl carboxylic acid derivative - Phenol ether - Alkyl aryl ether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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)

TBXAS1 Tchem Thromboxane-A synthase (1 Activities)

Discover Target: TBXAS1

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

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

Homo sapiens (32628 Activities)

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Luciferin 4-monooxygenase (66902 Activities)

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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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

CCT2 T-complex protein 1 subunit beta (5007 Activities)

Discover Target: CCT2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 54 mg/mL (200.96 mM); Water: 54 mg/mL (200.96 mM); Ethanol: 4 mg/mL (14.88 mM)
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 54
• DMSO(mM) Max Solubility: 200.967621883141
• Water(mg / mL) Max Solubility: 54
• Water(mM) Max Solubility: 200.967621883141
• Molecular Weight: 268.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 268.061 Da
• Monoisotopic Mass: 268.061 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 252.000
• 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