AZ-33 - 10mM in DMSO , CAS No.1370290-34-8

CAS: 1370290-34-8 Cat. No.: A421406 Fórmula: C₂₅H₂₇N₃O₆S Peso molecular: 497.56

GRADE & PURITY 10mM in DMSO

Synonyms

LDHA Inhibitor 33Propanedioic acid,2-​[[4-​[4-​[[3-​[(2-​methyl-​6-​benzothiazolyl)​amino]​-​3-​oxopropyl]​amino]​-​4-​oxobutyl]​phenyl]​methyl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

AZ-33 AZ-33 (LDHA Inhibitor 33) is a potent inhibitor of lactate dehydrogenase A (LDHA) with IC50 of 0.5 μM. LDHA is the key enzyme involved in anaerobic glycolysis which is frequently deregulated in human malignancies.

Targets

LDHA (Cell-free assay) 0.5 μM

Specifications

Sinónimos

LDHA Inhibitor 33Propanedioic acid,2-​[[4-​[4-​[[3-​[(2-​methyl-​6-​benzothiazolyl)​amino]​-​3-​oxopropyl]​amino]​-​4-​oxobutyl]​phenyl]​methyl]​-

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

AZ-33 (LDHA Inhibitor 33) is a potent inhibitor of lactate dehydrogenase A (LDHA) with IC50 of 0.5 μM. LDHA is the key enzyme involved in anaerobic glycolysis which is frequently deregulated in human malignancies.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

• ALogP: 2.941
• hba_count: 5
• Contagem HBD: 2
• Ligação rotativa: 12

Nomes e identificadores

• Pubchem Sid: 528763191
• Sorrisos canónicos: CC1=NC2=C(S1)C=C(C=C2)NC(=O)CCNC(=O)CCCC3=CC=C(C=C3)CC(C(=O)O)C(=O)O
• IUPAC Name: 2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]amino]-4-oxobutyl]phenyl]methyl]propanedioic acid
• InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
• INCHI: 1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)
• SMILES isoméricas: CC1=NC2=C(S1)C=C(C=C2)NC(=O)CCNC(=O)CCCC3=CC=C(C=C3)CC(C(=O)O)C(=O)O
• Peso molecular: 497.56
• Reaxy-Rn: 22509984
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22509984&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Benzothiazoles N-arylamides N-acyl amines Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dicarbonyl compounds Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - 1,3-benzothiazole - N-arylamide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Fatty amide - Benzenoid - 1,3-dicarbonyl compound - N-acyl-amine - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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

Alvos associados (humanos)

LDHA Tchem L-lactate dehydrogenase A chain (3 Activities)

Discover Target: LDHA

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

LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)

Discover Target: LDHA

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

LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)

Discover Target: LDHB

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

A673 (619 Activities)

Explore this target

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

MIA PaCa-2 (5949 Activities)

Explore this target

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 200.980786236836
• Água (mg/mL) Solubilidade máxima: ˂1
• Peso molecular: 497.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 497.162 Da
• Monoisotopic Mass: 497.162 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 743.000
• 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