GLPG 0187 - ≥97%(HPLC) , CAS No.1320346-97-1

CAS: 1320346-97-1 Cat. No.: G288570 分子式: C₂₉H₃₇N₇O₅S 分子量: 595.71

GRADE & PURITY ≥97%(HPLC)

Synonyms

(S)-3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl)pyrimidin-4-yl)amino)-2-(4-methoxyphenylsulfonamido)propanoic acid | UNII-43A5P87Z4T | 43A5P87Z4T | AMY16777 | AS-84051 | BDBM50497714 | L-Alanine, 3-((2,5-dimethyl-6-(4-(5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

product description：

GLPG0187 is a broad spectrum integrin receptor antagonist with antitumor activity; inhibits αvβ1-integrin with an IC50 of 1.3 nM.

Specifications

同義語

(S)-3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl)pyrimidin-4-yl)amino)-2-(4-methoxyphenylsulfonamido)propanoic acid | UNII-43A5P87Z4T | 43A5P87Z4T | AMY16777 | AS-84051 | BDBM50497714 | L-Alanine, 3-((2,5-dimethyl-6-(4-(5

仕様と純度

≥97%(HPLC)

生化学的・生理学的メカニズム

Potent αv integrin inhibitor (IC50values are 1.2-3.7 nM). Inhibits osteoclastic bone resorption and angiogenesisin vitroandin vivo. Suppresses epithelial-mesenchymal transition (EMT) and migration of PC-3M-Pro4/luc cells, without inhibiting cell growth. I

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

純度

≥97%(HPLC)

名前と識別子

• パブケム・シド: 528764609
• カノニカル・スマイル: CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NCC(C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)OC
• IUPAC Name: (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
• InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
• INCHI: 1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
• 異性体SMILES: CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NC[C@@H](C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)OC
• 分子量: 595.71
• Reaxy-Rn: 45665268
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45665268&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives Pyridines and derivatives Piperidines Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Naphthyridine - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Piperidine - Pyridine - Pyrimidine - Organosulfonic acid amide - Benzenoid - Imidolactam - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Organic oxide - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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）

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)

Discover Target: ITGB3

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

ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)

Discover Target: ITGB3

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

ITGA4 Tclin Integrin alpha-4/beta-7 (610 Activities)

Discover Target: ITGA4

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

ITGB1 Tclin Integrin alpha-5/beta-1 (686 Activities)

Discover Target: ITGB1

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

ITGAV Tchem Integrin alpha-V/beta-5 (589 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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

ITGB1 Tclin Integrin alpha-V/beta-1 (222 Activities)

Discover Target: ITGB1

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

ITGB1 Tclin Integrin alpha2/beta1 (69 Activities)

Discover Target: ITGB1

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: Solvent:DMSO, Max Conc. mg/mL: 5.96, Max Conc. mM: 10
• 分子量: 595.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 595.258 Da
• Monoisotopic Mass: 595.258 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 983.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

参考文献

1. Ting Cao, Chen Yang, Zhengyang Wang, Changmin Shao, Ziye Xu, Baode Chen, Jiayu Zhang, Yongcheng Wang, Fangfu Ye.  (2026)  Non-Contact Transspatial Regulatory Function of the Extracellular Matrix.  Smart Medicine,  5  (4): (e70046).  [PMID:42524135] [10.1002/smmd.70046]