UNBS5162 - Moligand™,≥98% , CAS No.956590-23-1

CAS: 956590-23-1 Cat. No.: U414231 Molecular Weight: 326.35 PubChem CID: 16048966

GRADE & PURITY Moligand™, ≥98%

Synonyms

JY9JF7D78N | n-{2-[2-(dimethylamino)ethyl]-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-5-yl}urea | AC-35979 | SCHEMBL4188839 | A858960 | AKOS026750504 | BCP23948 | [2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea | UNII-JY9JF7D78N | U

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

UNBS5162 is a pan-antagonist of CXCL chemokine expression, with anti-tumor activity.

Specifications

Synonyms

JY9JF7D78N | n-{2-[2-(dimethylamino)ethyl]-1, 3-dioxo-2, 3-dihydro-1h-benzo[de]isoquinolin-5-yl}urea | AC-35979 | SCHEMBL4188839 | A858960 | AKOS026750504 | BCP23948 | [2-[2-(dimethylamino)ethyl]-1, 3-dioxobenzo[de]isoquinolin-5-yl]urea | UNII-JY9JF7D78N | U

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

UNBS5162, an amonafide (naphthalimide) derivative, is a potent antitumor agent that inhibits tumor proliferation, progression and invasiveness. UNBS5162 is a pan-antagonist of CXCL chemokine expression. It appears that UNBS5162 inhibits melanoma progressi

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)N
• IUPAC Name: [2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
• InChIKey: WCKZRLOUKYFJDY-UHFFFAOYSA-N
• INCHI: 1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24)
• Isomeric SMILES: CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)N
• PubChem CID: 16048966
• Molecular Weight: 326.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes N-substituted carboxylic acid imides Ureas Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 17 mg/mL (52.09 mM); Water: Insoluble; Ethanol: Insoluble;DMSO: 2 mg/mL, clear
• Molecular Weight: 326.350 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 326.138 Da
• Monoisotopic Mass: 326.138 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 536.000
• 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