MBP146-78 - ≥99% , CAS No.188343-77-3

CAS: 188343-77-3 Cat. No.: M412351 Formula: C₂₁H₂₂FN₃ Peso molecolare: 335.42

GRADE & PURITY ≥99%

Synonyms

Pyridine, 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]- | BCP29592 | DTXSID30333333 | MBP146-78 | MMV688703 | SR-05000022635-1 | 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidyl)-1H-pyrrol-3-yl]pyridine | 4-[2-(4-Fluoro-phenyl)-5-(1-methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

MBP146-78 MBP146-78 is a potent and selective inhibitor of cyclic GMP(cGMP)-dependent protein kinases/Protein Kinase G (PKG) and displays cytostatic activity against Toxoplasma gondii .

Targets

PKG

Specifications

Sinonimi

Pyridine, 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidinyl)-1H-pyrrol-3-yl]- | BCP29592 | DTXSID30333333 | MBP146-78 | MMV688703 | SR-05000022635-1 | 4-[2-(4-fluorophenyl)-5-(1-methyl-4-piperidyl)-1H-pyrrol-3-yl]pyridine | 4-[2-(4-Fluoro-phenyl)-5-(1-methy

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

MBP146-78 is a potent and selective inhibitor of cyclic GMP(cGMP)-dependent protein kinases/Protein Kinase G (PKG) and displays cytostatic activity against Toxoplasma gondii.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Proprietà del prodotto

ALogP

4.078

hba_count

1

Conteggio HBD

1

Legame rotabile

3

Nomi e identificatori

Pubchem Sid

504758952

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758952

Sorrisi canonici

CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4

IUPAC Name

4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine

InChIKey

RBWNFHXBUDPAIO-UHFFFAOYSA-N

INCHI

1S/C21H22FN3/c1-25-12-8-16(9-13-25)20-14-19(15-6-10-23-11-7-15)21(24-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16,24H,8-9,12-13H2,1H3

Isomeri SMILES

CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4

Peso molecolare

335.42

Reaxy-Rn

10023935

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10023935&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Fluorobenzenes Aralkylamines Pyridines and derivatives Piperidines Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyridine - Piperidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Obiettivi associati (umani)

HepG2 (196354 Activities)

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

FECH Tchem Ferrochelatase, mitochondrial (678 Activities)

Discover Target: FECH

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

HMBS Tbio Porphobilinogen deaminase (404 Activities)

Discover Target: HMBS

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

Obiettivi associati (non umani)

PKG cGMP-dependent protein kinase (275 Activities)

Discover Target: PKG

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

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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Eimeria tenella (990 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Eimeria acervulina (464 Activities)

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Toxoplasma gondii (4585 Activities)

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Plasmodium berghei (192651 Activities)

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Plasmodium yoelii (6656 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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SARS-CoV-2 (38078 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 12 mg/mL (35.77 mM); Ethanol: 12 mg/mL (35.77 mM); Water: Insoluble
• DMSO (mg/mL) Solubilità massima: 12
• DMSO (mM) Solubilità massima: 35.7760419772226
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 335.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 335.18 Da
• Monoisotopic Mass: 335.18 Da
• Topological Polar Surface Area: 31.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 409.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 188343-77-3, the molecular formula is C21H22FN3, and the molecular weight is 335.42 g/mol. InChIKey RBWNFHXBUDPAIO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.