PI3Kδ-IN-1 - ≥99% , CAS No.1911564-39-0

CAS: 1911564-39-0 Cat. No.: P651739 Peso molecular: 471.44 PubChem CID: 132220479
Disponible para pedir
GRADE & PURITY ≥99%
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
 ·  off list, applied to all prices below.
Size
Estado
Price
Qty
5mg
P651739-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
600,90US$
10mg
P651739-10mg
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960,90US$
25mg
P651739-25mg
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1.900,90US$
50mg
P651739-50mg
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2.900,90US$
100mg
P651739-100mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
4.500,90US$
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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Descripción general

PI3Kδ-IN-1 is a potent, selective, and efficacious PI3Kδ inhibitor with an IC 50 of 1.7 nM.

In Vitro

PI3Kδ-IN-1 (compound 52) shows >100-fold selectivity over the other PI3K isoforms. Kinome selectivity is also excellent with >660-fold selectivity over MNK1 and others in HTRF assays. Importantly, PI3Kδ-IN-1 has an improved human/rodent in vitro stability correlation and a good permeability profile. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

PI3Kδ-IN-1 (2, 5 mg/kg, orally b.i.d. for 42 days) shows greater than 50% suppression of paw swelling in mice. PI3Kδ-IN-1 has an EC 50 of 10 nM at 24 h ( ED 50 of ∼1.25 mg/kg) in mice . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male DBA/1 mice (20−25g) Dosage: 0.5, 2, 5 mg/kg Administration: Oral b.i.d. for 42 days, Result: A dose dependent reduction of the clinical score was observed. Doses of 2 and 5 mg/kg showed greater than 50% suppression of paw swelling .

Form:Solid

IC50& Target:IC50: 1.7 nM (PI3Kδ)

Specifications

Especificaciones y pureza
≥99%
Mecanismos bioquímicos y fisiológicos
PI3Kδ-IN-1 is a potent, selective, and efficacious PI3Kδ inhibitor with an IC 50 of 1.7 nM.
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.
Tipo de acción
INHIBITOR
Pureza
≥99%
Nombres e identificadores
Sonrisas canónicasCC(=O)N1CCN(C(=O)C1(C)C)C2=C(C=CC(=C2)C3=CC(=C4N3N=CN=C4N)C(F)(F)F)C#N
IUPAC Name2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
InChIKeyZDXIDBRGTYDHBQ-UHFFFAOYSA-N
INCHI1S/C22H20F3N7O2/c1-12(33)31-7-6-30(20(34)21(31,2)3)16-8-13(4-5-14(16)10-26)17-9-15(22(23,24)25)18-19(27)28-11-29-32(17)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,27,28,29)
Isómeros SMILES CC(=O)N1CCN(C(=O)C1(C)C)C2=C(C=CC(=C2)C3=CC(=C4N3N=CN=C4N)C(F)(F)F)C#N
PubChem CID 132220479
Peso molecular 471.44

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClaseDiazinanes
SubclassPiperazines
Intermediate Tree Nodes Not available
Direct ParentPhenylpiperazines
Alternative Parents N-arylpiperazines  Phenylpyrroles  Alpha amino acids and derivatives  Pyrrolo[2,1-f][1,2,4]triazines  Benzonitriles  Imidolactams  1,2,4-triazines  Tertiary carboxylic acid amides  Heteroaromatic compounds  Acetamides  Lactams  Nitriles  Azacyclic compounds  Primary amines  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  Alkyl fluorides  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents N-arylpiperazine - Phenylpiperazine - 2-phenylpyrrole - Alpha-amino acid or derivatives - Pyrrolo[2,1-f][1,2,4]triazine - Benzonitrile - 1,2,4-triazine - Imidolactam - Benzenoid - Triazine - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrrole - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
DescripciónThis compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
External Descriptors Not available
Estructura 3D
Modelo de Estructura Química Interactiva





Objetivos asociados (humanos)
PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (0 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (0 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Objetivos asociados (no humanos)
PIK3CA PI3-kinase p110-alpha subunit (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oryctolagus cuniculus (11301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhesus monkey (3147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serum (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
SolubilidadDMSO : 62.5 mg/mL (132.57 mM; Need ultrasonic)
Peso molecular471.400 g/mol
XLogP31.600
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass471.163 Da
Monoisotopic Mass471.163 Da
Topological Polar Surface Area121.000 Ų
Heavy Atom Count34
Formal Charge0
Complexity872.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Calculadoras de soluciones
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