Lenumlostat - ≥99% , Lysyl oxidase homolog 2 inhibitor, CAS No.2007885-39-2, Lysyl oxidase homolog 2 inhibitor

CAS: 2007885-39-2 Cat. No.: L650838 Formula: C₁₈H₁₇F₄N₃O₃ Molecular Weight: 399.34 PubChem CID: 122536283

GRADE & PURITY ≥99%

Synonyms

HY-107422 | 2098884-52-5 | US10774069, Compound 1 | ODGXXYXJORZPHE-ZIAGYGMSSA-N | rel-(3-((4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)((3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl)methanone | AKOS040733975 | GLXC-26901 | PAT-1251 | SCHEMBL180

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

PAT-1251 is a potent, selective and oral lysyl oxidase-like 2 ( LOXL2 ) inhibitor, with IC 50 s of 0.71 and 1.17 μM for hLOXL2 and hLOXL3, respectively, and also potently inhibits mouse, rat, and dog LOXL2 ( IC 50 s, 0.10, 0.12, and 0.16 μM, respectively); PAT-1251 is used in the research of fibrotic diseases

In Vitro

PAT-1251 is a Lysyl Oxidase-Like 2 (LOXL2) inhibitor, with IC 50 s of 0.71 and 1.17 μM for hLOXL2 and hLOXL3, respectively, and also potently inhibits mouse, rat, and dog LOXL2 (IC 50 s, 0.10, 0.12, and 0.16 μM, respectively). PAT-1251 shows highly selective for LOXL2 over other key members of the amine oxidase family, such as the copper-dependent amine oxidases semicarbazide-sensitive amine oxidase (SSAO) and diamine oxidase (DAO), in addition to the flavin-dependent monoamine oxidases A (MAO-A) and B (MAO-B), with <10% inhibition at 10 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.10 μM (Mouse LOXL2), 0.12 μM (Rat LOXL2), 0.16 μM (Dog LOXL2), 0.71 μM (hLOXL2), 1.17 μM (hLOXL3)

Specifications

Synonyms

HY-107422 | 2098884-52-5 | US10774069, Compound 1 | ODGXXYXJORZPHE-ZIAGYGMSSA-N | rel-(3-((4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)((3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl)methanone | AKOS040733975 | GLXC-26901 | PAT-1251 | SCHEMBL180

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

PAT-1251 is a potent, selective and oral lysyl oxidase-like 2 ( LOXL2 ) inhibitor, with IC 50 s of 0.71 and 1.17 μM for hLOXL2 and hLOXL3, respectively, and also potently inhibits mouse, rat, and dog LOXL2 ( IC 50 s, 0.10, 0.12, and 0.16 μM, respectively)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Lysyl oxidase homolog 2 inhibitor

Purity

≥99%

Product Properties

ALogP

1.5

Names and Identifiers

Canonical Smiles

C1C(C(CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O

IUPAC Name

[3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

InChIKey

ODGXXYXJORZPHE-ZIAGYGMSSA-N

INCHI

1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

Isomeric SMILES

C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O

Alternate CAS

2098884-52-5

PubChem CID

122536283

Molecular Weight

399.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Polyhalopyridines Phenol ethers N-acylpyrrolidines Benzoyl derivatives Hydroxypyridines 2-halopyridines N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Fluorohydrins Ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Polyhalopyridine - Phenol ether - N-acylpyrrolidine - Benzoyl - 2-halopyridine - Hydroxypyridine - Pyridine - N-acyl-amine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Secondary alcohol - Halohydrin - Fluorohydrin - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 130 mg/mL (325.54 mM) H2O : ≥ 100 mg/mL (250.41 mM)
• Molecular Weight: 399.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 399.121 Da
• Monoisotopic Mass: 399.121 Da
• Topological Polar Surface Area: 88.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 551.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2007885-39-2, the molecular formula is C18H17F4N3O3, and the molecular weight is 399.34 g/mol. InChIKey ODGXXYXJORZPHE-ZIAGYGMSSA-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.