EPZ015666 - Moligand™, ≥98%(HPLC) , Inhibitor of protein arginine methyltransferase 5, CAS No.1616391-65-1, Inhibitor of protein arginine methyltransferase 5

CAS: 1616391-65-1 Cat. No.: E167694 分子式: C₂₀H₂₅N₅O₃ 分子量: 383.44

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(S)-N-(3-(3，4-Dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide，GSK3235025，YQ36286 | N-((2S)-3-(3,4-二氢-2(1H)-异喹啉基)-2-羟基丙基)-6-(3-氧杂环丁基氨基)-4-嘧啶甲酰胺 | (S)-N-(3-(3,4-二氢异喹啉-2 (1H)-基)-2-羟基丙基)-6-(氧杂坦-3-基氨基)嘧啶-4-甲酰胺

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

(S)-N-(3-(3，4-Dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide，GSK3235025，YQ36286 | N-((2S)-3-(3,4-二氢-2(1H)-异喹啉基)-2-羟基丙基)-6-(3-氧杂环丁基氨基)-4-嘧啶甲酰胺 | (S)-N-(3-(3,4-二氢异喹啉-2 (1H)-基)-2-羟基丙基)-6-(氧杂坦-3-基氨基)嘧啶-4-甲酰胺

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

EPZ015666 (GSK3235025) is a protein arginine methyltransferase PRMT5 inhibitor with an IC50 value of of 22 nM in biochemical assays and no inhibition up to the maximum tested concentration of 50 μM against a panel of 20 other protein methyltransferases. 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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of protein arginine methyltransferase 5

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504772568
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772568
• カノニカル・スマイル: C1CN(CC2=CC=CC=C21)CC(CNC(=O)C3=CC(=NC=N3)NC4COC4)O
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
• InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
• INCHI: 1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
• 異性体SMILES: C1CN(CC2=CC=CC=C21)C[C@H](CNC(=O)C3=CC(=NC=N3)NC4COC4)O
• 分子量: 383.44
• Reaxy-Rn: 36440089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36440089&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Pyrimidinecarboxamides 2-heteroaryl carboxamides Aminopyrimidines and derivatives Aralkylamines Benzenoids Imidolactams Heteroaromatic compounds 1,2-aminoalcohols Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Secondary alcohols Oxetanes Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Pyrimidine-6-carboxylic acid or derivatives - Pyrimidinecarboxamide - 2-heteroaryl carboxamide - Aminopyrimidine - Aralkylamine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Oxetane - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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）

PRMT5 Tchem Protein arginine N-methyltransferase 5 (3 Activities)

Discover Target: PRMT5

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

A 172 (535 Activities)

Explore this target

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

MDA-MB-468 (9477 Activities)

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

A549 (127892 Activities)

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

Jurkat (10389 Activities)

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

HeLa (62764 Activities)

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

MDA-MB-231 (73002 Activities)

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

MV4-11 (7307 Activities)

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

SUD4 (402 Activities)

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

HCC38 (164 Activities)

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

PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)

Discover Target: PRMT5

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

KARPAS-422 (454 Activities)

Explore this target

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

PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)

Discover Target: PRMT5

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

Pfeiffer (261 Activities)

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

Maver1 (85 Activities)

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

Z-138 (387 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）

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)

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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

SARS-CoV-2 (38078 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

• 分子量: 383.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 383.196 Da
• Monoisotopic Mass: 383.196 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 518.000
• 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