(2S,4S)-ketoconazole - Moligand™ , Inhibitor of CYP11A1;Inhibitor of CYP11B1;Inhibitor of CYP19A1;Inhibitor of CYP21A2;Inhibitor of CYP7A1, CAS No.79156-75-5, Inhibitor of CYP11A1;Inhibitor of CYP11B1;Inhibitor of CYP19A1;Inhibitor of CYP21A2;Inhibitor of CYP7A1

CAS: 79156-75-5 Cat. No.: S607141 PubChem CID: 638701

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of CYP11A1;Inhibitor of CYP11B1;Inhibitor of CYP19A1;Inhibitor of CYP21A2;Inhibitor of CYP7A1

Nomi e identificatori

Sorrisi canonici

Clc1ccc(c(c1)Cl)[C@@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1

IUPAC Name

1-[4-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

InChIKey

XMAYWYJOQHXEEK-JYFHCDHNSA-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+/m0/s1

Isomeri 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

638701

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
• Descrizione: 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: trans-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

Obiettivi associati (umani)

CYP7A1 Tchem Cholesterol 7-alpha-monooxygenase (0 Activities)

Discover Target: CYP7A1

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

CYP24A1 Tchem 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (0 Activities)

Discover Target: CYP24A1

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

CYP11A1 Tclin Cholesterol side-chain cleavage enzyme, mitochondrial (0 Activities)

Discover Target: CYP11A1

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

CYP4F2 Tchem Phylloquinone omega-hydroxylase CYP4F2 (0 Activities)

Discover Target: CYP4F2

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

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

CYP21A2 Tchem Steroid 21-hydroxylase (0 Activities)

Discover Target: CYP21A2

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

CYP51A1 Tchem Lanosterol 14-alpha demethylase (0 Activities)

Discover Target: CYP51A1

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

CYP27B1 Tchem 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (0 Activities)

Discover Target: CYP27B1

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

CYP3A5 Tclin Cytochrome P450 3A5 (0 Activities)

Discover Target: CYP3A5

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

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (0 Activities)

Discover Target: HSP90AA1

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

ABCB1 Tchem Multidrug resistance protein 1 (0 Activities)

Discover Target: ABCB1

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

SLC6A4 Tclin Sodium-dependent serotonin transporter (0 Activities)

Discover Target: SLC6A4

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

CYP11B2 Tchem Cytochrome P450 11B2, mitochondrial (0 Activities)

Discover Target: CYP11B2

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)

CYP19A1 Tclin Aromatase (0 Activities)

Discover Target: CYP19A1

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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (0 Activities)

Discover Target: KCNH2

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

CYP11A1 Tclin Cytochrome P450 11A1 (1 Activities)

Discover Target: CYP11A1

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

CYP7A1 Tchem Cytochrome P450 7A1 (7 Activities)

Discover Target: CYP7A1

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

CYP21A2 Tchem Cytochrome P450 21 (835 Activities)

Discover Target: CYP21A2

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

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

Obiettivi associati (non umani)

ERG11 Cytochrome P450 51 (617 Activities)

Discover Target: ERG11

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

Cyp2c11 Cytochrome P450 2C11 (19 Activities)

Discover Target: Cyp2c11

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

Meccanismi d'azione

Domande frequenti

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 79156-75-5. InChIKey XMAYWYJOQHXEEK-JYFHCDHNSA-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.