Atorvastatin Lactone - Moligand™, ≥95% , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.125995-03-1, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: 125995-03-1 Cat. No.: A405625 Fórmula: C₃₃H₃₃FN₂O₄ Peso molecular: 540.64 Número CE: 418-950-3

GRADE & PURITY Moligand™, ≥95%

Synonyms

5-(4-Fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide | SMR002529529 | ATORVASTATIN .DELTA.-LACTONE | Atorvastatin delta-Lactone | MFCD00899262 | OUCSEDFVYPBLLF-KAYWLYCHSA-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Explanation：

Atorvastatin lactone is a prodrug form of atorvastatin. Atorvastatin is an orally active 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase inhibitor.    

Specifications

Sinónimos

5-(4-Fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide | SMR002529529 | ATORVASTATIN .DELTA.-LACTONE | Atorvastatin delta-Lactone | MFCD00899262 | OUCSEDFVYPBLLF-KAYWLYCHSA-

Especificações e pureza

Moligand™, ≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of hydroxymethylglutaryl-CoA reductase

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 504764254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764254
• Sorrisos canónicos: CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
• IUPAC Name: 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• InChIKey: OUCSEDFVYPBLLF-KAYWLYCHSA-N
• INCHI: 1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
• SMILES isoméricas: CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
• Peso molecular: 540.64
• Reaxy-Rn: 10219912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10219912&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Aromatic anilides Pyrrole carboxamides Delta valerolactones Fluorobenzenes Aryl fluorides Oxanes Heteroaromatic compounds Vinylogous amides Secondary alcohols Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Delta_valerolactone - Halobenzene - Fluorobenzene - Delta valerolactone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxane - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Lactone - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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

Alvos associados (humanos)

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (1 Activities)

Discover Target: HMGCR

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

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMF: 25 mg/ml,DMF:PBS (pH 7.2)(1:3): 0.25 mg/ml,DMSO: 15 mg/ml,Ethanol: 10 mg/ml
• Ponto de fusão (°C): 161 °C
• Peso molecular: 540.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 540.242 Da
• Monoisotopic Mass: 540.242 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 834.000
• 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