GDC-0326 - ≥98% , CAS No.1282514-88-8

CAS: 1282514-88-8 Cat. No.: G413922 Fórmula: C₁₉H₂₂N₆O₃ Peso molecular: 382.42 PubChem CID: 58204997

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1485471 | AKOS030621797 | A901393 | (S)-2-((2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide | (25)-2-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

GDC-0326 is a potent and selective inhibitor ofPI3Kαwith Ki value of 0.2 nM; remarkably selective over the other class I isoforms in enzymatic assays.

Targets

PI3Kα (Cell-free assay); PI3Kδ (Cell-free assay); PI3Kγ (Cell-free assay); PI3Kβ (Cell-free assay) 0.2 nM(Ki); 4 nM(Ki) ;10.2 nM(Ki); 26.6 nM(Ki)

In vitro

In addition to achieving selectivity over the other class I isoforms, the PI3Kα specific inhibitor GDC-0326 also achieves a very high level of selectivity over other kinases. GDC-0326 is not an inhibitor of cytochrome P450 enzymes tested.

In vivo

GDC-0326 has consistently low clearance and high oral bioavailability across species tested, enabling significant sustained free drug levels.

Cell Research(from reference)

Cell lines：βTC3 cells 

Concentrations：1 μM 

Incubation Time：2 h 

Specifications

Sinónimos

SCHEMBL1485471 | AKOS030621797 | A901393 | (S)-2-((2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide | (25)-2-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-y

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

GDC-0326 is a potent and selective inhibitor of PI3Kα with Ki value of 0.2 nM; remarkably selective over the other class I isoforms in enzymatic assays.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Propriedades do produto

• ALogP: 2.017
• Contagem HBD: 1
• Ligação rotativa: 5

Nomes e identificadores

• Pubchem Sid: 504771665
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771665
• Sorrisos canónicos: CC(C)N1C(=NC=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)OC(C)C(=O)N
• IUPAC Name: (2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
• InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
• INCHI: 1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1
• SMILES isoméricas: C[C@@H](C(=O)N)OC1=CC2=C(C=C1)C3=NC(=CN3CCO2)C4=NC=NN4C(C)C
• PubChem CID: 58204997
• Peso molecular: 382.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Alkyl aryl ethers N-substituted imidazoles Triazoles Heteroaromatic compounds Primary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenol ether - Alkyl aryl ether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - 1,2,4-triazole - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)

Discover Target: PIK3CA

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Alvos associados (não humanos)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Canis familiaris (36305 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

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

MDCK (10148 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 76 mg/mL (198.73 mM); Ethanol: 19 mg/mL (49.68 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 76
• DMSO (mM) Solubilidade máxima: 198.7343758
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 382.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 382.175 Da
• Monoisotopic Mass: 382.175 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 564.000
• 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

Perguntas frequentes

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 1282514-88-8, the molecular formula is C19H22N6O3, and the molecular weight is 382.42 g/mol. InChIKey SIKYDKLGPWRPMZ-LBPRGKRZSA-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.