UPF 1069 - ≥98% , CAS No.1048371-03-4

CAS: 1048371-03-4 Cat. No.: U129885 Molecular Weight: 279.29 EC Number: 687-145-9 PubChem CID: 25015515

GRADE & PURITY ≥98%

Synonyms

HMS3653L04 | HY-14478 | SW219733-1 | 5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one | HMS3678B17 | MFCD14051631 | 5-(2-oxo-2-phenylethoxy)-1,2-dihydroisoquinolin-1-one | 5-Phenacyloxy-2H-isoquinolin-1-one | AC-32740 | AKOS024457781 | 1(2h)-isoquinolinone,5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

UPF 1069 is a selective PARP2 inhibitor with IC50 of 0.3 μM. It is ~27-fold selective against PARP1.
A selective poly(ADP-ribose) polymerase (PARP) 2 inhibitor.

Specifications

Synonyms

HMS3653L04 | HY-14478 | SW219733-1 | 5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one | HMS3678B17 | MFCD14051631 | 5-(2-oxo-2-phenylethoxy)-1, 2-dihydroisoquinolin-1-one | 5-Phenacyloxy-2H-isoquinolin-1-one | AC-32740 | AKOS024457781 | 1(2h)-isoquinolinone, 5

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

In organotypic hippocampal slices, PARP-2 inhibition with UPF-1069 (0.01-1 micromolxL(-1)) caused a concentration-dependent exacerbation (up to 155%) of OGD-induced CA1 pyramidal cell death. Higher concentrations, acting on both PARP-1 and PARP-2, had no

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.

Note

Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O
• IUPAC Name: 5-phenacyloxy-2H-isoquinolin-1-one
• InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
• INCHI: 1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O
• PubChem CID: 25015515
• Molecular Weight: 279.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Isoquinolones and derivatives Phenol ethers Benzoyl derivatives Aryl alkyl ketones Pyridinones Alkyl aryl ethers Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Isoquinolone - Isoquinoline - Benzoyl - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Pyridinone - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Ether - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (2 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1 Activities)

Discover Target: PARP2

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)

Discover Target: PARP3

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

TNKS Tchem Tankyrase-1 (1241 Activities)

Discover Target: TNKS

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

PARP14 Tchem Poly [ADP-ribose] polymerase 14 (380 Activities)

Discover Target: PARP14

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

PARP10 Tchem Poly [ADP-ribose] polymerase 10 (418 Activities)

Discover Target: PARP10

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

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: DMSO 56 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Refractive Index: 1.62
• Boil Point(°C): ~570.3 °C at 760 mmHg
• Melt Point(°C): 166-168°C
• Molecular Weight: 279.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 279.09 Da
• Monoisotopic Mass: 279.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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