GNE7915 - Moligand™, ≥98% , Inhibitor of leucine rich repeat kinase 2;Inhibitor of TTK protein kinase, CAS No.1351761-44-8, Inhibitor of leucine rich repeat kinase 2;Inhibitor of TTK protein kinase

CAS: 1351761-44-8 Cat. No.: G275946 Molecular Weight: 443.4

GRADE & PURITY Moligand™, ≥98%

Synonyms

[4-[[4-(Ethylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2-fluoro-5-methoxyphenyl]-4-morpholinyl-methanone | (4-((4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-2-fluoro-5-methoxyphenyl)(morpholino)methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Shipped at room temperature. Store at -20°C.

Specifications

Synonyms

[4-[[4-(Ethylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2-fluoro-5-methoxyphenyl]-4-morpholinyl-methanone | (4-((4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-2-fluoro-5-methoxyphenyl)(morpholino)methanone

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent and selective, brain penetrant LRRK2 inhibitor (IC 50 = 9 nM; K i = 1nM). Tested against a panel of 187 kinases only one was inhibited >50% at 100 nM. Displays moderate 5-HT2B anatagonist activity in vitro .

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 leucine rich repeat kinase 2;Inhibitor of TTK protein kinase

Note

Toxic, 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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771697
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771697
• Canonical Smiles: CCNC1=NC(=NC=C1C(F)(F)F)NC2=C(C=C(C(=C2)F)C(=O)N3CCOCC3)OC
• IUPAC Name: [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone
• InChIKey: XCFLWTZSJYBCPF-UHFFFAOYSA-N
• INCHI: 1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
• Isomeric SMILES: CCNC1=NC(=NC=C1C(F)(F)F)NC2=C(C=C(C(=C2)F)C(=O)N3CCOCC3)OC
• Molecular Weight: 443.4
• Reaxy-Rn: 22058142
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22058142&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Morpholine carboxylic acids and derivatives Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Oxacyclic compounds Alkyl fluorides Organic oxides Organofluorides Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Aminopyrimidine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Imidolactam - Morpholine - Oxazinane - Pyrimidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous halide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Oxacycle - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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)

TTK Tchem Dual specificity protein kinase TTK (1 Activities)

Discover Target: TTK

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6 Activities)

Discover Target: LRRK2

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

TTK Tchem Dual specificity protein kinase TTK (2978 Activities)

Discover Target: TTK

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

MDCK (10148 Activities)

Explore this target

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

Cynomolgus monkey (4946 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

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: Soluble in DMSO to 50 mM warming
• Molecular Weight: 443.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 443.158 Da
• Monoisotopic Mass: 443.158 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 593.000
• 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