Selective PI3Kδ Inhibitor 1 (compound 7n) - ≥98% , CAS No.2088525-31-7

CAS: 2088525-31-7 Cat. No.: S414119 Peso molecular: 429.45 PubChem CID: 137661516

GRADE & PURITY ≥98%

Synonyms

PI3Kδ-IN-5 | 4-(3-Amino-6-(1-methyl-5-(1-phenylcyclopropyl)-1H-1,2,4-triazol-3-yl)pyrazin-2-yl)-2-fluorobenzamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Selective PI3Kδ Inhibitor 1 (compound 7n) is an inhibitor of PI3Kδ with an IC50 of 0.9 nM and >1000-fold selectivity against other class I PI3K isoforms [PI3K α/γ/β=3670/1460/21300 nM].

Information

Selective PI3Kδ Inhibitor 1 (compound 7n) is an inhibitor ofPI3Kδwith an IC50 of 0.9 nM and >1000-fold selectivity against other class I PI3K isoforms [PI3K α/γ/β=3670/1460/21300 nM].

Targets

PI3Kδ (Cell-free assay) 0.9 nM

In vivo

The compound shows reasonable pharmacokinetics with good bioavailability and moderate in vivo half-life. In rats, the oral bioavailability (F%) is 41, the Vss, T_1/2 and CL are 2.8 L/kg, 3.4 h and 12 mL/min/kg respectively after IV administration.

Specifications

Sinónimos

PI3Kδ-IN-5 | 4-(3-Amino-6-(1-methyl-5-(1-phenylcyclopropyl)-1H-1, 2, 4-triazol-3-yl)pyrazin-2-yl)-2-fluorobenzamide

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Selective PI3Kδ Inhibitor 1 (compound 7n) is an inhibitor of PI3Kδ with an IC50 of 0.9 nM and >1000-fold selectivity against other class I PI3K isoforms [PI3K α/γ/β=3670/1460/21300 nM].

Condiciones de almacenamiento de almacenamiento

Protected from light, 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.

Pureza

≥98%

Propiedades del producto

• ALogP: 2.957
• Recuento HBD: 2
• Enlace rotable: 5

Nombres e identificadores

• Pubchem Sid: 504773506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773506
• Sonrisas canónicas: CN1C(=NC(=N1)C2=CN=C(C(=N2)C3=CC(=C(C=C3)C(=O)N)F)N)C4(CC4)C5=CC=CC=C5
• IUPAC Name: 4-[3-amino-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-2-fluorobenzamide
• InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
• INCHI: 1S/C23H20FN7O/c1-31-22(23(9-10-23)14-5-3-2-4-6-14)29-21(30-31)17-12-27-19(25)18(28-17)13-7-8-15(20(26)32)16(24)11-13/h2-8,11-12H,9-10H2,1H3,(H2,25,27)(H2,26,32)
• Isómeros SMILES: CN1C(=NC(=N1)C2=CN=C(C(=N2)C3=CC(=C(C=C3)C(=O)N)F)N)C4(CC4)C5=CC=CC=C5
• PubChem CID: 137661516
• Peso molecular: 429.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aminopyrazines Imidolactams Aryl fluorides Vinylogous halides Triazoles Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Halobenzene - Fluorobenzene - Aminopyrazine - Imidolactam - Pyrazine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous halide - 1,2,4-triazole - Azole - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the 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

Objetivos asociados (humanos)

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (1 Activities)

Discover Target: PIK3CD

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

ECE1 Tchem Endothelin-converting enzyme 1 (674 Activities)

Discover Target: ECE1

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

DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)

Discover Target: DYRK1A

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

DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)

Discover Target: DYRK1B

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

CSNK1G3 Tchem Casein kinase I isoform gamma-3 (2408 Activities)

Discover Target: CSNK1G3

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

Liver (3974 Activities)

Explore this target

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

PIK3R1 Tchem PI3-kinase p110-delta/p85-alpha (1508 Activities)

Discover Target: PIK3R1

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

PIK3R1 Tchem PI3-kinase p110-alpha/p85-alpha (2589 Activities)

Discover Target: PIK3R1

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

PIK3R1 Tchem PI3K p110 beta/p85 alpha (919 Activities)

Discover Target: PIK3R1

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Pik3cg Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (160 Activities)

Discover Target: Pik3cg

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: 43 mg/mL (100.12 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilidad: Light sensitive;Heat sensitive
• DMSO (mg/ml) Solubilidad máxima: 43
• DMSO (mM) Solubilidad máxima: 100.128070788217
• Agua (mg/ml) Solubilidad máxima: ＜1