PKI-402 - ≥98% , CAS No.1173204-81-3

CAS: 1173204-81-3 Cat. No.: P127674 Peso molecular: 570.65

GRADE & PURITY ≥98%

Synonyms

BDBM50308767 | MS-30305 | STL453648 | PKI402 | N-(4-(3-Ethyl-7-(4-morpholinyl)-3H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)phenyl)-N'-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)urea | 1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phe

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

PKI-402 es un potente inhibidor dual pan-PI3K/mTOR dirigido a PI3Kα/β/γ/δ y mTOR con IC50 de 2 nM/7 nM/16 nM/14 nM y 3 nM, respectivamente; también es potente frente a los mutantes de PI3Kα E545K y H1047R.

Specifications

Sinónimos

BDBM50308767 | MS-30305 | STL453648 | PKI402 | N-(4-(3-Ethyl-7-(4-morpholinyl)-3H-1, 2, 3-triazolo(4, 5-d)pyrimidin-5-yl)phenyl)-N'-(4-((4-methyl-1-piperazinyl)carbonyl)phenyl)urea | 1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1, 2, 3]triazolo-[4, 5-d]pyrimidin-5-yl)phe

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

PKI-402 es un inhibidor selectivo, reversible, ATP-competitivo y equipotente de la clase I de las fosfatidilinositol 3-cinasas (PI3K) con IC50 de 1, 7, 16 y 14 nM para PI3Kα, PI3Kβ, PI3Kγ y PI3Kδ, respectivamente.

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
• IUPAC Name: 1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
• INCHI: 1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
• Isómeros SMILES: CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
• Peso molecular: 570.65
• Reaxy-Rn: 19219111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19219111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Triazolopyrimidines Benzamides Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives N-methylpiperazines Imidolactams Morpholines Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Azacyclic compounds Dialkyl ethers Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Benzamide - Benzoic acid or derivatives - Triazolopyrimidine - Benzoyl - Dialkylarylamine - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Pyrimidine - Imidolactam - Triazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - 1,2,3-triazole - Tertiary aliphatic amine - Tertiary amine - Urea - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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 (3 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 (3 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 (2 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 (2 Activities)

Discover Target: PIK3CD

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

MTOR Tclin Serine/threonine-protein kinase mTOR (3 Activities)

Discover Target: MTOR

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

MDA-MB-361 (612 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

Liver microsomes (16955 Activities)

Explore this target

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

Objetivos asociados (no 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

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO <1.2mg/mL Water <1.2mg/mL Ethanol <1.2mg/mL
• Peso molecular: 570.600 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 570.282 Da
• Monoisotopic Mass: 570.282 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 898.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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