PF-06447475 - Moligand™, ≥99% , Inhibitor of leucine rich repeat kinase 2, CAS No.1527473-33-1, Inhibitor of leucine rich repeat kinase 2

CAS: 1527473-33-1 Cat. No.: P413944 分子式: C₁₇H₁₅N₅O 分子量: 305.33 EC番号: 808-609-0 PubChem CID: 72706840

GRADE & PURITY Moligand™, ≥99%

Synonyms

3FE | PF 06447475 | BDBM50059277 | 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile | CCG-267523 | 3-(4-morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile | PF06447475 | PF-06447475 | SB17260 | Q5276428 | SCHEMBL15401353 | 1527473-33-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

PF-06447475 PF-06447475 is a potent, selective, and brain penetrant LRRK2 kinase inhibitor with IC50 of 3 nM.

Targets

LRRK2 (Cell-free assay); G2019S LRRK2 (Cell-free assay) 3nM; 11nM

In vitro

In the macrophage cell line Raw264.7, PF-06447475 inhibits endogenous LRRK2 kinase activity with IC50 of <10 nM. In astrocytes, PF-06447475 rescues LRRK2 mutation-induced defects in lysosomal morphology and function.

In vivo

In G2019S BAC-transgenic mice, PF-06447475 (100 mg/kg, p.o.) inhibits pS935 and pS1292 phosphorylation of LRRK2 with IC50 of 103 nM and 21 nM, respectively. In G2019S-LRRK2 rats, PF-06447475 (30 mg/kg, p.o.) blocks α-synuclein-induced dopaminergic neurodegeneration and attenuates neuroinflammation associated with G2019S-LRRK2 expression.

Specifications

同義語

3FE | PF 06447475 | BDBM50059277 | 3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile | CCG-267523 | 3-(4-morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile | PF06447475 | PF-06447475 | SB17260 | Q5276428 | SCHEMBL15401353 | 1527473-33-

仕様と純度

Moligand™, ≥99%

生化学的・生理学的メカニズム

PF-06447475 is a potent, selective, and brain penetrant LRRK2 kinase inhibitor with IC50 of 3 nM.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of leucine rich repeat kinase 2

純度

≥99%

名前と識別子

パブケム・シド

504772293

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772293

カノニカル・スマイル

C1COCCN1C2=NC=NC3=C2C(=CN3)C4=CC=CC(=C4)C#N

IUPAC Name

3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile

InChIKey

BHTWDJBVZQBRKP-UHFFFAOYSA-N

INCHI

1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)

異性体SMILES

C1COCCN1C2=NC=NC3=C2C(=CN3)C4=CC=CC(=C4)C#N

代替CAS番号

1527473-33-1

PubChem CID

72706840

MeSH用語

3-(4-(morpholin-4-yl)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)benzonitrile;PF-06447475

分子量

305.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Benzonitriles Aminopyrimidines and derivatives Morpholines Imidolactams Heteroaromatic compounds Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Benzonitrile - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Morpholine - Oxazinane - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Amine - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

STK3 Tchem Serine/threonine-protein kinase 3 (1 Activities)

Discover Target: STK3

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (7 Activities)

Discover Target: LRRK2

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

Discover Target: STK3

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)

Discover Target: STK4

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

U2OS (164939 Activities)

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

STK26 Tchem Serine/threonine-protein kinase MST4 (1915 Activities)

Discover Target: STK26

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Liver microsome (341 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 61 mg/mL (199.78 mM); Water: Insoluble; Ethanol: Insoluble
• 分子量: 305.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 305.128 Da
• Monoisotopic Mass: 305.128 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 457.000
• 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