Imidazole antifungal agent. Inhibits Ca 2+ inward current. Increases parasitic ROS content. Shows antifungal and antiparasitic effects (IC 50 = 11 μM, Leishmania intracellular amastigotes) in vivo.

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

注

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.

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488184175

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184175

カノニカル・スマイル

C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]

IUPAC Name

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid

InChIKey

DDXORDQKGIZAME-UHFFFAOYSA-N

INCHI

1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)

異性体SMILES

C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]

WGKドイツ

RTECS

NI4450000

PubChem CID

68589

分子量

444.7

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 分類 Benzene and substituted derivatives
    - Subclass Benzylethers

Kingdom	Organic compounds
Superclass	Benzenoids
分類	Benzene and substituted derivatives
Subclass	Benzylethers
Intermediate Tree Nodes	Not available
Direct Parent	Benzylethers
Alternative Parents	Dichlorobenzenes N-substituted imidazoles Aryl chlorides Organic nitrates Heteroaromatic compounds Organic nitro compounds Organic nitric acids Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzylether - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Organic nitrate - Organic nitro compound - Organic nitric acid - Organic nitric acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Ether - Azacycle - Dialkyl ether - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
説明	This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
External Descriptors	Not available
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

3 D構造

関連ターゲット（人間）

CYP1A2 Tchem Cytochrome P450 1A2 (0 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (0 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (0 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (0 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (0 Activities)

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (1 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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A498 (42825 Activities)

Lot Number	Certificate Type	日付	商品
D2310396	Certificate of Analysis	Sep 22, 2026	E129267
K2429274	Certificate of Analysis	Sep 02, 2026	E129267
K2429279	Certificate of Analysis	Sep 02, 2026	E129267
G1502205	Certificate of Analysis	Jul 07, 2026	E129267
G2308091	Certificate of Analysis	Apr 09, 2025	E129267
G2308085	Certificate of Analysis	Apr 09, 2025	E129267
I2127156	Certificate of Analysis	Apr 03, 2025	E129267
I2127157	Certificate of Analysis	Apr 03, 2025	E129267
I2127158	Certificate of Analysis	Apr 03, 2025	E129267
G2022156	Certificate of Analysis	Mar 05, 2024	E129267

溶解度	DMSO 89 mg/mL Water Ethanol 5 mg/mL
融点（°C）	158-163°
分子量	444.700 g/mol
XLogP3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	443.021 Da
Monoisotopic Mass	443.021 Da
Topological Polar Surface Area	93.100 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	404.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

Econazole nitrate - ≥98%(HPLC) , CAS No.24169-02-6

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