(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.D609057, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: D609057 Cat. No.: D609057 PubChem CID: 44285668

GRADE & PURITY Moligand™

Synonyms

compound 2

Storage

Room temperature

Specifications

Synonyms

compound 2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: O[C@@H](C[C@H](CC(=O)O)O)CCc1c(Cl)cc(cc1OCc1ccccc1)Cl
• IUPAC Name: (3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
• InChIKey: VWKZOIOUHUHQKZ-HZPDHXFCSA-N
• INCHI: 1S/C20H22Cl2O5/c21-14-8-18(22)17(7-6-15(23)10-16(24)11-20(25)26)19(9-14)27-12-13-4-2-1-3-5-13/h1-5,8-9,15-16,23-24H,6-7,10-12H2,(H,25,26)/t15-,16-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC2=C(C(=CC(=C2)Cl)Cl)CC[C@H](C[C@H](CC(=O)O)O)O
• PubChem CID: 44285668

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Medium-chain hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Medium-chain hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain hydroxy acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Medium-chain fatty acids Dichlorobenzenes Alkyl aryl ethers Beta hydroxy acids and derivatives Hydroxy fatty acids Halogenated fatty acids Aryl chlorides Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Medium-chain hydroxy acid - Phenoxy compound - 1,3-dichlorobenzene - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Halogenated fatty acid - Hydroxy fatty acid - Halobenzene - Chlorobenzene - Beta-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Fatty acid - Fatty acyl - Aryl halide - Aryl chloride - Secondary alcohol - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organochloride - Carbonyl group - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
• 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)

Mechanisms of Action