XY1 - ≥98% , CAS No.1624117-53-8

CAS: 1624117-53-8 Cat. No.: X412226 Formula: C₁₇H₁₉N₃O₂ Molecular Weight: 297.35 PubChem CID: 78871801

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

XY1 is an inactive, close analog of SGC707 that can be used as the negative control for SGC707. SGC707 is a potent, selective and cell-active allosteric inhibitor ofprotein arginine methyltransferase 3 (PRMT3)with IC50 and Kd of 31 nM and 53 nM, respectively.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

XY1 is an analog of SGC707 (SGC707 is a potent and selective PRMT3 inhibitor with IC50 of 31 nM), but XY1 is completely inactive against PRMT3.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772442
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772442
• Canonical Smiles: C1CCN(C1)C(=O)CNC(=O)NC2=CC3=CC=CC=C3C=C2
• IUPAC Name: 1-naphthalen-2-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
• InChIKey: GSQHGSRPQHBTTP-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O2/c21-16(20-9-3-4-10-20)12-18-17(22)19-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11H,3-4,9-10,12H2,(H2,18,19,22)
• Isomeric SMILES: C1CCN(C1)C(=O)CNC(=O)NC2=CC3=CC=CC=C3C=C2
• PubChem CID: 78871801
• Molecular Weight: 297.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Naphthalenes N-acylpyrrolidines Tertiary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Naphthalene - N-acylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 67.5 mg/mL (227.01 mM)
• Molecular Weight: 297.350 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 297.148 Da
• Monoisotopic Mass: 297.148 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 1624117-53-8, the molecular formula is C17H19N3O2, and the molecular weight is 297.35 g/mol. InChIKey GSQHGSRPQHBTTP-UHFFFAOYSA-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.