levoketoconazole - Moligand™ , Cytochrome P450 11A1 inhibitor, CAS No.142128-57-2, Cytochrome P450 11A1 inhibitor

CAS: 142128-57-2 Cat. No.: L611508 分子式: C₂₆H₂₈Cl₂N₄O₄ 分子量: 531.4 PubChem CID: 47576

GRADE & PURITY Moligand™

Synonyms

(-)-Ketoconazol | Ketoconazolum [INN-Latin] | Extina | Frisco Antiseptic Ear Flush | Kuric | Nizoral (TN) | 2S,4R Ketoconazole | EINECS 265-667-4 | KETOCONAZOLE [USP IMPURITY] | Sebazole | Xolegel | (+)-(2R,4S)-Ketoconazole | Teryzolin | (+/-)-CIS-1-ACETY

Storage

Room temperature

Specifications

同義語

(-)-Ketoconazol | Ketoconazolum [INN-Latin] | Extina | Frisco Antiseptic Ear Flush | Kuric | Nizoral (TN) | 2S,4R Ketoconazole | EINECS 265-667-4 | KETOCONAZOLE [USP IMPURITY] | Sebazole | Xolegel | (+)-(2R,4S)-Ketoconazole | Teryzolin | (+/-)-CIS-1-ACETY

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Cytochrome P450 11A1 inhibitor

製品の性質

• ALogP: 4.3

名前と識別子

• カノニカル・スマイル: CC(=O)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](O1)(Cn1ccnc1)c1c(cc(cc1)Cl)Cl
• IUPAC Name: 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• InChIKey: XMAYWYJOQHXEEK-ZEQKJWHPSA-N
• INCHI: 1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
• 異性体SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
• PubChem CID: 47576
• 分子量: 531.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Dichlorobenzenes Alkyl aryl ethers Ketals Aryl chlorides N-substituted imidazoles 1,3-dioxolanes Acetamides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Organochlorides Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - 1,3-dichlorobenzene - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Ketal - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl chloride - Aryl halide - N-substituted imidazole - Benzenoid - Meta-dioxolane - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Azole - Acetamide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Acetal - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: cis-1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine

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

関連ターゲット（人間）

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CYP11B1 Tclin Cytochrome P450 11B1, mitochondrial (0 Activities)

Discover Target: CYP11B1

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

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (0 Activities)

Discover Target: CYP17A1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HepG2 (196354 Activities)

Explore this target

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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 531.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 530.149 Da
• Monoisotopic Mass: 530.149 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 735.000
• 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: 1

よくある質問

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.

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

The CAS Number is 142128-57-2, the molecular formula is C26H28Cl2N4O4, and the molecular weight is 531.4 g/mol. InChIKey XMAYWYJOQHXEEK-ZEQKJWHPSA-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.