Ponalrestat - ≥95% , CAS No.72702-95-5

CAS: 72702-95-5 Cat. No.: S343067 Molecular Weight: 391.2 PubChem CID: 5278

GRADE & PURITY ≥95%

Synonyms

KBio1_001883 | LKBFFDOJUKLQNY-UHFFFAOYSA-N | MK-538;Statil | Ponalrestat (USAN/INN) | SpecPlus_000843 | CAS-72702-95-5 | 2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetic acid | C17H12BrFN2O3 | BRD-K68332390-001-02-5 | DTXSID10

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ponalrestat (ICI 128436) is an orally active, selective and noncompetitive aldose reductase (AKR1B1; ALR) inhibitor. Ponalrestat selectively inhibits ALR2 (Ki=7.7 nM) over ALR1 (Ki=60 μM). Ponalrestat inhibits the conversion of glucose to sorbitol.

Specifications

Synonyms

KBio1_001883 | LKBFFDOJUKLQNY-UHFFFAOYSA-N | MK-538;Statil | Ponalrestat (USAN/INN) | SpecPlus_000843 | CAS-72702-95-5 | 2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3, 4-dihydrophthalazin-1-yl}acetic acid | C17H12BrFN2O3 | BRD-K68332390-001-02-5 | DTXSID10

Specifications & Purity

≥95%

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

≥95%

Product Properties

• pKa: pKₐ: 3.36 (Predicted)

Names and Identifiers

• Pubchem Sid: 528766785
• Canonical Smiles: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
• IUPAC Name: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
• InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
• INCHI: 1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O
• PubChem CID: 5278
• Molecular Weight: 391.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Pyridazinones Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organobromides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Bromobenzene - Fluorobenzene - Pyridazinone - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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)

AKR1B1 Tclin Aldose reductase (3 Activities)

Discover Target: AKR1B1

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

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

AKR1A1 Tchem Aldehyde reductase (91 Activities)

Discover Target: AKR1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (100 mM), and ethanol (25 mM).
• Sensitivity: Moisture sensitive
• Refractive Index: n20D1.66 (Predicted)
• Boil Point(°C): 576.33° C at 760 mmHg (Predicted)
• Melt Point(°C): 224.29° C (Predicted)
• Molecular Weight: 391.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 390.002 Da
• Monoisotopic Mass: 390.002 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 542.000
• 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