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DG-051 , CAS No.D609859, Inhibitor of Leukotriene A 4 hydrolase
Basic Description
Synonyms
compound 20 [PMID: 19950900] | 4-{(S)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}-butyric Acid | 4-{(S)-2-[4-(4-chloro-phenyoxy)-phenoxymethyl]-pyrrolidin-1-yl}-butyric acid | 4-((S)-2-((4-(4-chlorophenoxy)phenoxy)Methyl)pyrrolidin-1-yl)butanoic
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of Leukotriene A 4 hydrolase
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylethers
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers Phenoxy compounds Phenol ethers Alkyl aryl ethers Amino fatty acids Chlorobenzenes N-alkylpyrrolidines Aryl chlorides Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Amino fatty acid - Chlorobenzene - Aryl chloride - Aryl halide - Fatty acyl - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-[(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl]butanoic acid
INCHI
InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
InChIKey
PVCTYSQBVIGZRU-KRWDZBQOSA-N
Smiles
OC(=O)CCCN1CCC[C@H]1COc1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric SMILES
C1C[C@H](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
PubChem CID
44537807
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
389.900 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
9
Exact Mass
389.139 Da
Monoisotopic Mass
389.139 Da
Topological Polar Surface Area
59.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
447.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
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