Anagrelide HCl - ≥98% , Phosphodiesterase 3 inhibitor, CAS No.58579-51-4, Phosphodiesterase 3 inhibitor

CAS: 58579-51-4 Cat. No.: A129685 Molecular Weight: 292.55 EC Number: 680-360-9

GRADE & PURITY ≥98%

Synonyms

A869408 | TVWRQCIPWUCNMI-UHFFFAOYSA-N | BL 4162A | CCG-265012 | Thromboreductin | IMIDAZO(2,1-.BETA.)QUINAZOLIN-2(3H)-ONE, 6,7-DICHLORO-1,5-DIHYDRO-, MONOHYDROCHLORIDE | MLS001401396 | Q27121669 | SR-01000781260 | Anagrelide HCL | 6,7-Dichloro-1,5-dihydro

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

A potent type III phosphodiesterase inhibitor

Specifications

Synonyms

A869408 | TVWRQCIPWUCNMI-UHFFFAOYSA-N | BL 4162A | CCG-265012 | Thromboreductin | IMIDAZO(2, 1-.BETA.)QUINAZOLIN-2(3H)-ONE, 6, 7-DICHLORO-1, 5-DIHYDRO-, MONOHYDROCHLORIDE | MLS001401396 | Q27121669 | SR-01000781260 | Anagrelide HCL | 6, 7-Dichloro-1, 5-dihydro

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Anagrelide hydrochloride is a potent PDE3 (type III phosphodiesterase) inhibitor (IC50 = 36 nM). Produces potent thrombocytopenic effects via inhibition of megakaryocyte maturation and inhibits platelet aggregation.Potent cAMP PDE-3 inhibitor (IC 50 = 36

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Phosphodiesterase 3 inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202861
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202861
• Canonical Smiles: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl
• IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrochloride
• InChIKey: TVWRQCIPWUCNMI-UHFFFAOYSA-N
• INCHI: 1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
• Isomeric SMILES: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl
• WGK Germany: 3
• Molecular Weight: 292.55
• Reaxy-Rn: 4614131
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4614131&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alpha amino acids and derivatives Imidazolinones Benzenoids Aryl chlorides N-acylimines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Aryl chloride - Aryl halide - Imidazolinone - Benzenoid - 2-imidazoline - Guanidine - N-acylimine - Organic 1,3-dipolar compound - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• External Descriptors: hydrochloride

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)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (10 mM), water (<1 mg/ml at 25 °C), ethanol (<1 mg/ml at 25 °C), and acetone.
• Sensitivity: Moisture sensitive
• Molecular Weight: 292.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 290.973 Da
• Monoisotopic Mass: 290.973 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 360.000
• 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: 2

XLogP3