MPO-IN-28 - Moligand™, ≥98% , Inhibitor of myeloperoxidase, CAS No.37836-90-1, Inhibitor of myeloperoxidase

CAS: 37836-90-1 Cat. No.: M412317 Fórmula: C₁₁H₁₃N₅O Peso molecular: 231.25

GRADE & PURITY Moligand™, ≥98%

Synonyms

Guanidine,N-​(7-​methoxy-​4-​methyl-​2-​quinazolinyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

MPO-IN-28 MPO-IN-28 (Compound 28) is an inhibitor of myeloperoxidase (MPO) with IC50 of 44 nM.

Targets

MPO (Cell-free assay) 44 nM

Specifications

Sinónimos

Guanidine,N-​(7-​methoxy-​4-​methyl-​2-​quinazolinyl)​-

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

MPO-IN-28 (Compound 28) is an inhibitor of myeloperoxidase (MPO) with IC50 of 44 nM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of myeloperoxidase

Pureza

≥98%

Propriedades do produto

• ALogP: 1.14
• hba_count: 4
• Contagem HBD: 2
• Ligação rotativa: 2

Nomes e identificadores

• Pubchem Sid: 504762230
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762230
• Sorrisos canónicos: CC1=C2C=CC(=CC2=NC(=N1)N=C(N)N)OC
• IUPAC Name: 2-(7-methoxy-4-methylquinazolin-2-yl)guanidine
• InChIKey: ZJBMSSBTCGJZEE-UHFFFAOYSA-N
• INCHI: 1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
• SMILES isoméricas: CC1=C2C=CC(=CC2=NC(=N1)N=C(N)N)OC
• Termos de entrada MeSH: 2-(7-methoxy-4-methylquinazolin-2-yl)guanidine
• Peso molecular: 231.25
• Reaxy-Rn: 31545131
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31545131&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Anisoles Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Alkyl aryl ether - Pyrimidine - Benzenoid - Heteroaromatic compound - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Alvos associados (humanos)

MPO Tchem Myeloperoxidase (3 Activities)

Discover Target: MPO

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

Huh-7 (12904 Activities)

Explore this target

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

NHDF (1164 Activities)

Explore this target

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

LPO Tbio Lactoperoxidase (15 Activities)

Discover Target: LPO

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Plasmodium yoelii (6656 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 46 mg/mL (198.91 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 46
• DMSO (mM) Solubilidade máxima: 198.918918918919
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 231.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 231.112 Da
• Monoisotopic Mass: 231.112 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 292.000
• 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