MSX-122 - ≥98% , C-X-C chemokine receptor type 4 antagonist, CAS No.897657-95-3, C-X-C chemokine receptor type 4 antagonist

CAS: 897657-95-3 Cat. No.: M413551 分子式: C₁₆H₁₆N₆ 分子量: 292.34

GRADE & PURITY ≥98%

Synonyms

Q27264343 | XKB65795 | UNII-69D634Q702 | BDBM194510 | DB12715 | N,N'-(1,4-phenylenebis(methylene))bis(pyrimidin-2-amine) | FT-0699836 | AKOS030526974 | A861074 | EX-A784 | 69D634Q702 | BCP16282 | MSX 122 [WHO-DD] | MS-24180 | SB19805 | MSX 122 | MSX122 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

MSX-122 is a novel small molecule and partialCXCR4antagonist (IC50~10 nM).

Targets

CXCR4 ~10 nM

In vitro

MSX-122 is also incapable of blocking the binding of 125I-labeled CXCL12 to CXCR4. MSX-122 appears to be insufficiently large to block all binding sites between CXCR4 and CXCL12. MSX-122 blocks certain CXCR4 functions via binding to the CXCL12-binding site and interfering with CXCR4/CXCL12-mediated signaling. MSX-122 can intervene in the Gαi-signaling pathway (cAMP modulation), but not the Gq-pathway (calcium flux).

In vivo

MSX-122 blocks bleomycin-induced lung fibrosis involving chemotaxis and homing of CXCR4-positive mesenchymal progenitor cells into the lungs. MSX-122 exhibits anti-inflammatory activity in a carrageenan-induced paw edema model. MSX-122 blocks lung metastasis of breast cancer and SCCHN, and liver metastasis of uveal melanoma in vivo.

Cell Research(from reference)

Cell lines：MDA-MB-231 cells 

Concentrations：1, 10, 100, and 1000 nM 

Incubation Time：15 mins 

Specifications

同義語

Q27264343 | XKB65795 | UNII-69D634Q702 | BDBM194510 | DB12715 | N,N'-(1,4-phenylenebis(methylene))bis(pyrimidin-2-amine) | FT-0699836 | AKOS030526974 | A861074 | EX-A784 | 69D634Q702 | BCP16282 | MSX 122 [WHO-DD] | MS-24180 | SB19805 | MSX 122 | MSX122 |

仕様と純度

≥98%

生化学的・生理学的メカニズム

MSX-122 is a novel small molecule and partial CXCR4 antagonist (IC50~10 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。

アクションタイプ

ANTAGONIST

作用メカニズム

C-X-C chemokine receptor type 4 antagonist

純度

≥98%

製品の性質

• ALogP: 2.1

名前と識別子

• パブケム・シド: 504766645
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504766645
• カノニカル・スマイル: C1=CN=C(N=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3
• IUPAC Name: N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine
• InChIKey: PXZXYRKDDXKDTK-UHFFFAOYSA-N
• INCHI: 1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
• 異性体SMILES: C1=CN=C(N=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3
• 分子量: 292.34
• Reaxy-Rn: 11289117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11289117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylamines
• Alternative Parents: Aminopyrimidines and derivatives Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
• 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）

CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)

Discover Target: CXCR4

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

HEK293 (82097 Activities)

Explore this target

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）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Klebsiella pneumoniae (43867 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Acinetobacter baumannii (41033 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Cryptococcus neoformans (21258 Activities)

Explore this target

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

Candida albicans (78123 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

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: 3 mg/mL (10.26 mM); Water: Insoluble; Ethanol: Insoluble
• 分子量: 292.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 292.144 Da
• Monoisotopic Mass: 292.144 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 263.000
• 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

よくある質問

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.

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 897657-95-3, the molecular formula is C16H16N6, and the molecular weight is 292.34 g/mol. InChIKey PXZXYRKDDXKDTK-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.