dazoxiben - Moligand™ , Inhibitor of CYP5A1, CAS No.78218-09-4, Inhibitor of CYP5A1

CAS: 78218-09-4 Cat. No.: D609753 PubChem CID: 53001

GRADE & PURITY Moligand™

Synonyms

SMR000059716 | AH-P 719 | Imidazole N-1 deriv. 13 | MLS006010101 | 4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid | p-(2-Imidazol-1-ylethoxy)benzoic acid | 4-(2-imidazol-1-ylethoxy)benzoic acid | AS-14224 | GTPL5175 | CBDivE_009681 | SCHEMBL11554 | Dazoxibene

Storage

Room temperature

Specifications

Synonyms

SMR000059716 | AH-P 719 | Imidazole N-1 deriv. 13 | MLS006010101 | 4-(2-(1H-Imidazol-1-yl)ethoxy)benzoic acid | p-(2-Imidazol-1-ylethoxy)benzoic acid | 4-(2-imidazol-1-ylethoxy)benzoic acid | AS-14224 | GTPL5175 | CBDivE_009681 | SCHEMBL11554 | Dazoxibene

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP5A1

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2
• IUPAC Name: 4-(2-imidazol-1-ylethoxy)benzoic acid
• InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3/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)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2
• Alternate CAS: 103735-00-8,78218-09-4,74226-22-5 (hydrochloride)
• PubChem CID: 53001
• MeSH Entry Terms: 4-(2-(1H-imidazol-1-yl)ethoxy)benzoic acid hydrochloride;dazoxiben;dazoxiben hydrochloride;UK 37248;UK 37248-01;UK-37,248;UK-37,248-01;UK-37248

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 Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Imidazolyl carboxylic acid derivative - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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 (10 Activities)

Discover Target: TBXAS1

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)

Discover Target: CYP11B1

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

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

PTGIS Tchem Prostaglandin I2 synthase (104 Activities)

Discover Target: PTGIS

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

PTGS2 Tclin Cyclooxygenase (1258 Activities)

Discover Target: PTGS2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Cavia porcellus (23802 Activities)

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

Canis familiaris (36305 Activities)

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

Oryctolagus cuniculus (11301 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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Ptgs1 Prostaglandin G/H synthase (cyclooxygenase) (169 Activities)

Discover Target: Ptgs1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 232.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 232.085 Da
• Monoisotopic Mass: 232.085 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• 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: 1

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 78218-09-4. InChIKey XQGZSYKGWHUSDH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.