USL311 - ≥98% , CAS No.1373268-67-7

CAS: 1373268-67-7 Cat. No.: U413038 Molecular Weight: 422.57 PubChem CID: 56961879

GRADE & PURITY ≥98%

Synonyms

6-{4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-N-(pyridin-4-yl)pyridine-2-carboxamide | BCP33234 | 1373268-67-7 | 2-Pyridinecarboxamide, 6-[hexahydro-4-[1-(1-methylethyl)-4-piperidinyl]-1h-1,4-diazepin-1-yl]-n-4-pyridinyl- | YEC26867 | DB15265 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

USL311 is a CXCR4 receptor antagonist which prevents the binding of stromal-cell derived factor-1 (SDF-1 or CXCL12) to CXCR4. USL311 inhibits CXCR4 activation and decreases proliferation and migration of CXCR4-expressing tumor cells, with anti-tumor activity.

Specifications

Synonyms

6-{4-[1-(propan-2-yl)piperidin-4-yl]-1, 4-diazepan-1-yl}-N-(pyridin-4-yl)pyridine-2-carboxamide | BCP33234 | 1373268-67-7 | 2-Pyridinecarboxamide, 6-[hexahydro-4-[1-(1-methylethyl)-4-piperidinyl]-1h-1, 4-diazepin-1-yl]-n-4-pyridinyl- | YEC26867 | DB15265 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

USL311 is a selective antagonist of CXCR4 with anti-tumor activity. USL311 prevents the binding of stromal-cell derived factor-1 (SDF-1 or CXCL12) to CXCR4.

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528767598
• Canonical Smiles: CC(C)N1CCC(CC1)N2CCCN(CC2)C3=CC=CC(=N3)C(=O)NC4=CC=NC=C4
• IUPAC Name: 6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
• InChIKey: XNUNVQKARNSSEO-UHFFFAOYSA-N
• INCHI: 1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)
• Isomeric SMILES: CC(C)N1CCC(CC1)N2CCCN(CC2)C3=CC=CC(=N3)C(=O)NC4=CC=NC=C4
• PubChem CID: 56961879
• Molecular Weight: 422.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: Dialkylarylamines 2-heteroaryl carboxamides Aminopyridines and derivatives Aminopiperidines 1,4-diazepanes Imidolactams Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Dialkylarylamine - 1,4-diazepane - 4-aminopiperidine - Aminopyridine - Diazepane - Piperidine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

• Molecular Weight: 422.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 422.279 Da
• Monoisotopic Mass: 422.279 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 558.000
• 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