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

CAS: 142128-57-2 Cat. No.: L611508 Fórmula: C₂₆H₂₈Cl₂N₄O₄ Peso molecular: 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

Sinónimos

(-)-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

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Cytochrome P450 11A1 inhibitor

Propriedades do produto

• ALogP: 4.3

Nomes e identificadores

• Sorrisos canónicos: 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
• SMILES isoméricas: 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
• Peso molecular: 531.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 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

Perguntas frequentes

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.