PF-06282999 - Moligand™, ≥98% , Inhibitor of myeloperoxidase, CAS No.1435467-37-0, Inhibitor of myeloperoxidase

CAS: 1435467-37-0 Cat. No.: P413567 Molecular Weight: 325.77 PubChem CID: 71571306

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM50133595 | SCHEMBL14936135 | ICYNYWFGIDGBRD-UHFFFAOYSA-N | 2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide | GTPL10053 | PF 06282999 | PF06282999 | PF-06282999 | BCP20203 | A902781 | compound 8 [PMID: 26509551] | YO3O4Q2N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

PF-06282999 PF-06282999 is an orally bioavailable, irreversible inactivator of myeloperoxidase enzyme and is currently in clinical trials for the potential treatment of cardiovascular diseases.

Targets

MPO (LPS-stimulated human whole blood) 1.9 μM

Product Describtion:

PF-06282999 is a potent and selective myeloperoxidase inhibitor which is potential useful for the treatment of cardiovascular diseases.

Specifications

Synonyms

BDBM50133595 | SCHEMBL14936135 | ICYNYWFGIDGBRD-UHFFFAOYSA-N | 2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide | GTPL10053 | PF 06282999 | PF06282999 | PF-06282999 | BCP20203 | A902781 | compound 8 [PMID: 26509551] | YO3O4Q2N

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PF-06282999 is an orally bioavailable, irreversible inactivator of myeloperoxidase enzyme and is currently in clinical trials for the potential treatment of cardiovascular diseases.

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of myeloperoxidase

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202262
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202262
• Canonical Smiles: COC1=C(C=C(C=C1)Cl)C2=CC(=O)NC(=S)N2CC(=O)N
• IUPAC Name: 2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
• InChIKey: ICYNYWFGIDGBRD-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
• Isomeric SMILES: COC1=C(C=C(C=C1)Cl)C2=CC(=O)NC(=S)N2CC(=O)N
• PubChem CID: 71571306
• Molecular Weight: 325.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Alkyl aryl ethers Chlorobenzenes Aryl chlorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Primary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Organochlorides Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - 2-thiopyrimidine - Pyrimidinethione - Pyrimidone - Thiopyrimidine - Benzenoid - Hydropyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Thiourea - Primary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Ether - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organochloride - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

MPO Tchem Myeloperoxidase (2 Activities)

Discover Target: MPO

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

TPO Tclin Thyroid peroxidase (64 Activities)

Discover Target: TPO

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

Associated Targets(non-human)

Salmonella typhi (4293 Activities)

Explore this target

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

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Plasma (328 Activities)

Explore this target

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: 65 mg/mL (199.52 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 325.770 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 325.029 Da
• Monoisotopic Mass: 325.029 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 497.000
• 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