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 분자식: C₃₃H₃₃FN₂O₄ 분자량: 540.64 EC 번호: 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

개요

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

동의어

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-

사양 및 순도

Moligand™, ≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of hydroxymethylglutaryl-CoA reductase

순수함

≥95%

이름과 식별자

Pubchem Sid

504764254

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764254

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMF: 25 mg/ml,DMF:PBS (pH 7.2)(1:3): 0.25 mg/ml,DMSO: 15 mg/ml,Ethanol: 10 mg/ml
• 녹는점(°C): 161 °C
• 분자량: 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