GDC-0326 - 10mM in DMSO , CAS No.1282514-88-8

CAS: 1282514-88-8 Cat. No.: G421137 Summenformel: C₁₉H₂₂N₆O₃ Molekulargewicht: 382.42 PubChem CID: 58204997

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Produkteigenschaften

• ALogP: 2.017
• HBD-Zahl: 1
• Rotationsfähige Bindung: 5

Namen und Kennungen

• Pubchem Sid: 528764583
• Kanonisches Lächeln: 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
• Isomere SMILES: C[C@@H](C(=O)N)OC1=CC2=C(C=C1)C3=NC(=CN3CCO2)C4=NC=NN4C(C)C
• PubChem CID: 58204997
• Molekulargewicht: 382.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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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

Zugehörige Ziele (nicht menschlich)

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)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 76
• DMSO (mM) Maximale Löslichkeit: 198.7343758
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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