acalisib (GS-9820) - Moligand™, ≥99% , PI3-kinase p110-delta subunit inhibitor, CAS No.870281-34-8, PI3-kinase p110-delta subunit inhibitor

CAS: 870281-34-8 Cat. No.: A413341 Fórmula: C₂₁H₁₆FN₇O Peso molecular: 401.4 PubChem CID: 11618268

GRADE & PURITY Moligand™, ≥99%

Synonyms

5-amino-3-tert-butyl-n-p-tolylpyrazole | HY-12644 | NCGC00229746-04 | (S)-2-(1-(9H-Purin-6-ylamino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one | VU0166136-4 | AC-35977 | EX-A2199 | GS9820 | GS-9820 | Acalisib | (S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-flu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Acalisib (GS-9820, CAL-120) is a highly selective and potentp110δinhibitor (IC50 = 14 nM) with 114- to 400-fold selectivity over the other class I PI3K enzymes and no activity against Class II and III PI3K family members or other PI3K-related proteins including mTOR and DNA-PK.

Targets

p110δ 14 nM

Specifications

Sinónimos

5-amino-3-tert-butyl-n-p-tolylpyrazole | HY-12644 | NCGC00229746-04 | (S)-2-(1-(9H-Purin-6-ylamino)ethyl)-6-fluoro-3-phenylquinazolin-4(3H)-one | VU0166136-4 | AC-35977 | EX-A2199 | GS9820 | GS-9820 | Acalisib | (S)-2-(1-((9H-Purin-6-yl)amino)ethyl)-6-flu

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

Acalisib (GS-9820, CAL-120) is a highly selective and potent p110δ inhibitor (IC50 = 14 nM) with 114- to 400-fold selectivity over the other class I PI3K enzymes and no activity against Class II and III PI3K family members or other PI3K-related proteins i

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

PI3-kinase p110-delta subunit inhibitor

Pureza

≥99%

Propiedades del producto

ALogP

3.097

Recuento HBD

2

Enlace rotable

4

Nombres e identificadores

Pubchem Sid

488197626

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197626

Sonrisas canónicas

CC(C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5

IUPAC Name

6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

InChIKey

DOCINCLJNAXZQF-LBPRGKRZSA-N

INCHI

1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1

Isómeros SMILES

C[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5

PubChem CID

11618268

Peso molecular

401.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Quinazolines Pyrimidones Aminopyrimidines and derivatives Imidolactams Benzene and substituted derivatives Aryl fluorides Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Quinazoline - Aminopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Azole - Heteroaromatic compound - Lactam - Azacycle - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole 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

Objetivos asociados (humanos)

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (1 Activities)

Discover Target: PIK3CG

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

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)

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (1 Activities)

Discover Target: PIK3CB

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

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (3 Activities)

Discover Target: PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (535 Activities)

Discover Target: PIK3C3

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 80 mg/mL (199.3 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 80
• DMSO (mM) Solubilidad máxima: 199.302441454908
• Agua (mg/ml) Solubilidad máxima: 1
• Agua (mM) Solubilidad máxima: 2.49128051818635
• Peso molecular: 401.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 401.14 Da
• Monoisotopic Mass: 401.14 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 670.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 870281-34-8, the molecular formula is C21H16FN7O, and the molecular weight is 401.4 g/mol. InChIKey DOCINCLJNAXZQF-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.