(3S)-4-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609170, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609170 Cat. No.: S609170 PubChem CID: 44285652

GRADE & PURITY Moligand™

Synonyms

compound 3

Storage

Room temperature

Specifications

Synonyms

compound 3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: OC(=O)C[C@@H](CP(=O)(CCc1c(Cl)cc(cc1OCc1ccccc1)Cl)O)O
• IUPAC Name: (3S)-4-[2-(2,4-dichloro-6-phenylmethoxyphenyl)ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
• InChIKey: XKZCNQAYFRBCKR-HNNXBMFYSA-N
• INCHI: 1S/C19H21Cl2O6P/c20-14-8-17(21)16(6-7-28(25,26)12-15(22)10-19(23)24)18(9-14)27-11-13-4-2-1-3-5-13/h1-5,8-9,15,22H,6-7,10-12H2,(H,23,24)(H,25,26)/t15-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC2=C(C(=CC(=C2)Cl)Cl)CCP(=O)(C[C@H](CC(=O)O)O)O
• PubChem CID: 44285652

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Beta hydroxy acids and derivatives Alkyl aryl ethers Aryl chlorides Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Beta-hydroxy acid - Aryl chloride - Aryl halide - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Organophosphorus compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Associated Targets(Human)

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)