LRRK2-IN-1 - Moligand™, ≥98% , Inhibitor of leucine rich repeat kinase 2, CAS No.1234480-84-2, Inhibitor of leucine rich repeat kinase 2

CAS: 1234480-84-2 Cat. No.: L125224 Formula: C₃₁H₃₈N₈O₃ Peso molecolare: 570.7

GRADE & PURITY Moligand™, ≥98%

Synonyms

BRD-K01436366-001-01-6 | 2,6-Diamino-hexanoic acid; hydrochloride | BDBM50379529 | 2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one | 2-(2-methoxy-4-(4-(4-methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

product description：

LRRK2-IN-1 is a potent and selective LRRK2 inhibitor with IC50 of 6 nM and 13 nM for LRRK2 (G2019S) and LRRK2 (WT), respectively.

Specifications

Sinonimi

BRD-K01436366-001-01-6 | 2,6-Diamino-hexanoic acid; hydrochloride | BDBM50379529 | 2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one | 2-(2-methoxy-4-(4-(4-methy

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

LRRK2-IN-1 is a cell-permeable, ATP competitive, potent, and selective LRRK2 inhibitor. (IC50 of 13 nM, 6 nM, and 2.45 μM for wild type, G2019S mutant, and drug resistant A2016T mutant LRRK2, respectively, in an in vitro ATP-site competititon binding a

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.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of leucine rich repeat kinase 2

Nota

Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504770808

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770808

Sorrisi canonici

CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC

IUPAC Name

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

InChIKey

IWMCPJZTADUIFX-UHFFFAOYSA-N

INCHI

1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)

Isomeri SMILES

CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC

Peso molecolare

570.7

Reaxy-Rn

20482020

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20482020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Alkyldiarylamines 1,4-benzodiazepines Pyrimidodiazepines Benzamides Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Aminopyrimidines and derivatives Aminopiperidines 1,4-diazepines Alkyl aryl ethers N-methylpiperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous amides Trialkylamines Amino acids and derivatives Lactams Secondary amines Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Alkyldiarylamine - Benzodiazepine - Pyrimidodiazepine - 1,4-benzodiazepine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Methoxyaniline - Anisole - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Methoxybenzene - Para-diazepine - Alkyl aryl ether - Aminopyrimidine - 4-aminopiperidine - N-methylpiperazine - N-alkylpiperazine - Imidolactam - 1,4-diazinane - Pyrimidine - Piperidine - Piperazine - Vinylogous amide - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Lactam - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• External Descriptors: tertiary amino compound - aromatic ether - N-acylpiperidine - secondary amino compound - aromatic amine - N-alkylpiperazine - pyrimidobenzodiazepine

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)

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (14 Activities)

Discover Target: LRRK2

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

HepG2 (196354 Activities)

Explore this target

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

BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

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

HEK-293T (167025 Activities)

Explore this target

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

MM1.S (1111 Activities)

Explore this target

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO
• Peso molecolare: 570.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 570.307 Da
• Monoisotopic Mass: 570.307 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 939.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1234480-84-2, the molecular formula is C31H38N8O3, and the molecular weight is 570.7 g/mol. InChIKey IWMCPJZTADUIFX-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.