o-hydroxyatorvastatin - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.214217-86-4, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: 214217-86-4 Cat. No.: O612471 分子式: C₃₃H₃₅FN₂O₆ 分子量: 574.6 PubChem CID: 9808225

GRADE & PURITY Moligand™

Synonyms

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid | PD-152873 | (3r,5r)-7-[2-(4-Fluorophenyl)-4-[(2-Hydroxyphenyl)carbamoyl]-5-(1-Methylethyl)-3-Phenyl-1h-Pyrrol-1-Yl]-3,5-Dihydroxy

Storage

Room temperature

Specifications

同義語

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid | PD-152873 | (3r,5r)-7-[2-(4-Fluorophenyl)-4-[(2-Hydroxyphenyl)carbamoyl]-5-(1-Methylethyl)-3-Phenyl-1h-Pyrrol-1-Yl]-3,5-Dihydroxy

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of hydroxymethylglutaryl-CoA reductase

名前と識別子

カノニカル・スマイル

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O

IUPAC Name

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

InChIKey

CZBPKFICAYVHHM-JWQCQUIFSA-N

INCHI

1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1

異性体SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O

代替CAS番号

214217-86-4

PubChem CID

9808225

分子量

574.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Aromatic anilides Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Pyrrole carboxamides Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Pyrrole-3-carboxamide - Medium-chain fatty acid - Pyrrole-3-carboxylic acid or derivatives - Beta-hydroxy acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Fatty acyl - Fatty acid - Benzenoid - Vinylogous amide - Heteroaromatic compound - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (2 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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 574.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 574.248 Da
• Monoisotopic Mass: 574.248 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 861.000
• 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

よくある質問

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 214217-86-4, the molecular formula is C33H35FN2O6, and the molecular weight is 574.6 g/mol. InChIKey CZBPKFICAYVHHM-JWQCQUIFSA-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.