ISA-2011B - ≥98% , Inhibitor of phosphatidylinositol-4-phosphate 5-kinase type 1 alpha, CAS No.1395347-24-6, Inhibitor of phosphatidylinositol-4-phosphate 5-kinase type 1 alpha

CAS: 1395347-24-6 Cat. No.: I611156 Fórmula: C₂₂H₁₈ClN₃O₄ Peso molecular: 423.85 PubChem CID: 49853637

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

ISA-2011B is an inhibitor of PIP5K1α and can be used in anticancer studies.

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of phosphatidylinositol-4-phosphate 5-kinase type 1 alpha

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504770954
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770954
• Sorrisos canónicos: CN1CC(=O)N2C(C1=O)CC3=CC4=C(C=C3C2C5=CNC6=C5C=C(C=C6)Cl)OCO4
• IUPAC Name: (2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione
• InChIKey: FSEZESVJDPKRDS-UWJYYQICSA-N
• INCHI: 1S/C22H18ClN3O4/c1-25-9-20(27)26-17(22(25)28)4-11-5-18-19(30-10-29-18)7-13(11)21(26)15-8-24-16-3-2-12(23)6-14(15)16/h2-3,5-8,17,21,24H,4,9-10H2,1H3/t17-,21-/m0/s1
• SMILES isoméricas: CN1CC(=O)N2[C@H](C1=O)CC3=CC4=C(C=C3[C@H]2C5=CNC6=C5C=C(C=C6)Cl)OCO4
• PubChem CID: 49853637
• Termos de entrada MeSH: ISA-2011B
• Peso molecular: 423.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives Benzodioxoles 2,5-dioxopiperazines N-methylpiperazines Substituted pyrroles Aryl chlorides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Tetrahydroisoquinoline - 3-alkylindole - Benzodioxole - Indole - Indole or derivatives - Dioxopiperazine - 2,5-dioxopiperazine - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Acetal - Azacycle - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

Alvos associados (humanos)

PIP5K1A Tbio Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (0 Activities)

Discover Target: PIP5K1A

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

Caco-2 (12174 Activities)

Explore this target

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

PC-3 (62116 Activities)

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

U-937 (7138 Activities)

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

HCT-116 (91556 Activities)

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

LNCaP (8286 Activities)

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

MDA-MB-231 (73002 Activities)

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

CWR22R (2180 Activities)

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

MARK4 Tchem MAP/microtubule affinity-regulating kinase 4 (1536 Activities)

Discover Target: MARK4

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

PIP5K1A Tbio Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha (308 Activities)

Discover Target: PIP5K1A

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 100 mg/mL (235.93 mM), Sonication is recommended.
• Peso molecular: 423.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 423.099 Da
• Monoisotopic Mass: 423.099 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 737.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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