XEN445 - 10mM in DMSO , CAS No.1515856-92-4

CAS: 1515856-92-4 Cat. No.: X421796 Molecular Weight: 366.33 PubChem CID: 72736173

GRADE & PURITY 10mM in DMSO

Synonyms

(S)-2-(3-(Pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(S)-2-(3-(Pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Selective endothelial lipase (EL) inhibitor (IC50= 237 nM for human EL). Exhibits >20-fold selectivity for EL over lipoprotein lipase (LPL) and hepatic lipase (HL). Increases high density lipoprotein cholesterol (HDLc) plasma levels in mice. Orally bioava

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
• IUPAC Name: 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
• InChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-N
• INCHI: 1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
• Isomeric SMILES: C1CN(C[C@H]1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
• PubChem CID: 72736173
• Molecular Weight: 366.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Trifluoromethylbenzenes Aminobenzoic acids Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Pyridines and derivatives Vinylogous amides Pyrroles Heteroaromatic compounds Amino acids Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Alkyl fluorides Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Pyridine - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Pyrrole - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Ether - Dialkyl ether - Carboxylic acid - Alkyl halide - Organohalogen compound - Alkyl fluoride - Organofluoride - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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)

LIPG Tchem Endothelial lipase (3 Activities)

Discover Target: LIPG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LPL Tchem Lipoprotein lipase (101 Activities)

Discover Target: LPL

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

LIPC Tchem Hepatic lipase (436 Activities)

Discover Target: LIPC

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

LIPG Tchem Endothelial lipase (1021 Activities)

Discover Target: LIPG

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 366.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 366.119 Da
• Monoisotopic Mass: 366.119 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 489.000
• 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