Azalanstat - Moligand™, ≥98% , Inhibitor of CYP11B1;Inhibitor of CYP19A1;CYP3A4;Inhibitor of CYP51A1, CAS No.143393-27-5, Inhibitor of CYP11B1;Inhibitor of CYP19A1;CYP3A4;Inhibitor of CYP51A1

CAS: 143393-27-5 Cat. No.: A607847 Fórmula: C₂₂H₂₄ClN₃O₂S Peso molecular: 429.96 PubChem CID: 60876

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-(((2S,4S)-4-(((p-Aminophenyl)thio)methyl)-2-(p-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)imidazole | RS 21607 | 2NL79NI1WS | RS-21607 | CHEMBL70611

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Azalanstat is a lanosterol 14 alpha-demethylase inhibitor. The enzyme catalyzes the first step in the conversion of lanosterol to cholesterol in mammals.

Specifications

Sinónimos

1-(((2S,4S)-4-(((p-Aminophenyl)thio)methyl)-2-(p-chlorophenethyl)-1,3-dioxolan-2-yl)methyl)imidazole | RS 21607 | 2NL79NI1WS | RS-21607 | CHEMBL70611

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of CYP11B1;Inhibitor of CYP19A1;CYP3A4;Inhibitor of CYP51A1

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

Nc1ccc(cc1)SC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1

IUPAC Name

4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

InChIKey

VYNIUBZKEWJOJP-UNMCSNQZSA-N

INCHI

1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1

Isómeros SMILES

C1[C@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N

PubChem CID

60876

Peso molecular

429.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Chlorobenzenes Ketals Aryl chlorides N-substituted imidazoles 1,3-dioxolanes Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbutylamine - Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Alkylarylthioether - Ketal - Aryl chloride - Aryl halide - N-substituted imidazole - Heteroaromatic compound - Azole - Meta-dioxolane - Imidazole - Azacycle - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Acetal - Thioether - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Objetivos asociados (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)

CYP51A1 Tchem Lanosterol 14-alpha demethylase (1 Activities)

Discover Target: CYP51A1

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

CYP11B1 Tclin Cytochrome P450 11B1, mitochondrial (1 Activities)

Discover Target: CYP11B1

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

CYP19A1 Tclin Aromatase (2 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 (1 Activities)

Discover Target: CYP17A1

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

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

HMOX2 Tchem Heme oxygenase 2 (250 Activities)

Discover Target: HMOX2

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

HMOX1 Tchem Heme oxygenase 1 (32 Activities)

Discover Target: HMOX1

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

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Discover Target: CYP17A1

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

Homo sapiens (32628 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 430.000 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 429.128 Da
• Monoisotopic Mass: 429.128 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 500.000
• 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