UPGL00004 - 10mM in DMSO , CAS No.1890169-95-5

CAS: 1890169-95-5 Cat. No.: U422314 分子式: C₂₅H₂₆N₈O₂S₂ 分子量: 534.66 PubChem CID: 121256411

GRADE & PURITY 10mM in DMSO

Synonyms

Benzeneacetamide,N-​[5-​[4-​[[5-​[(2-​phenylacetyl)​amino]​-​1,​3,​4-​thiadiazol-​2-​yl]​amino]​-​1-​piperidinyl]​-​1,​3,​4-​thiadiazol-​2-​yl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

UPGL00004 UPGL00004 is a potent glutaminase C (GAC) inhibitor with an IC50 of 29 nM, showing high selectivity for GAC over GLS2.

Targets

glutaminase C (Cell-free assay) 29 nM

In vitro

UPGL00004 potently inhibits the growth of triple negative breast cancer cells, as well as tumor growth when combined with the anti-VEGF antibody bevacizumab.

In vivo

UPGL00004 potently suppresses tumor growth in a patient-derived xenograft model for breast cancer, when combined with the anti-angiogenesis, anti-VEGF monoclonal antibody bevacizumab.

Cell Research(from reference)

Cell lines：Breast cancer cells 

Concentrations：0-10 μM 

Incubation Time：6 days 

Specifications

同義語

Benzeneacetamide,N-​[5-​[4-​[[5-​[(2-​phenylacetyl)​amino]​-​1,​3,​4-​thiadiazol-​2-​yl]​amino]​-​1-​piperidinyl]​-​1,​3,​4-​thiadiazol-​2-​yl]​-

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

UPGL00004 is a potent glutaminase C (GAC) inhibitor with an IC50 of 29 nM, showing high selectivity for GAC over GLS2.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

製品の性質

ALogP

3.091

HBD数

3

回転可能な結合

9

名前と識別子

パブケム・シド

528767594

カノニカル・スマイル

C1CN(CCC1NC2=NN=C(S2)NC(=O)CC3=CC=CC=C3)C4=NN=C(S4)NC(=O)CC5=CC=CC=C5

IUPAC Name

2-phenyl-N-[5-[[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

InChIKey

MRYCNTHLPRENBA-UHFFFAOYSA-N

INCHI

1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)

異性体SMILES

C1CN(CCC1NC2=NN=C(S2)NC(=O)CC3=CC=CC=C3)C4=NN=C(S4)NC(=O)CC5=CC=CC=C5

PubChem CID

121256411

分子量

534.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: N-arylamides Dialkylarylamines Secondary alkylarylamines 2-amino-5-substituted-1,3,4-thiadiazoles Piperidines Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - N-arylamide - Dialkylarylamine - Secondary aliphatic/aromatic amine - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Piperidine - Azole - Thiadiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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）

GLS Tchem Glutaminase kidney isoform, mitochondrial (1 Activities)

Discover Target: GLS

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

MDA-MB-231 (73002 Activities)

Explore this target

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

• DMSO（mg / mL） 最大溶解度: 25
• DMSO（mM） 最大溶解度: 46.7586877641866
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 534.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 534.162 Da
• Monoisotopic Mass: 534.162 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 744.000
• 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