AS-604850 - Moligand™, ≥98% , Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit gamma, CAS No.648449-76-7, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit gamma

CAS: 648449-76-7 Cat. No.: A129517 Molecular Weight: 285.22 EC Number: 636-351-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

(E)-5-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione | AS604850 | AS-604850 | HY-13531 | (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLIDENE]-1,3-THIAZOLIDINE-2,4-DIONE | NCGC00387765-03 | C76032 | 5-(2,2-difluorobenzo(1,3)diox

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

AS-604850 is a selective, ATP-competitive PI3Kγ inhibitor with IC50 of 250 nM, over 80-fold selectivity for PI3Kγ than PI3Kδ/β, and 18-fold more selective for PI3Kγ than PI3Kα.
An ATP-competitive inhibitor of PI 3-kinase γ.

Specifications

Synonyms

(E)-5-((2, 2-difluorobenzo[d][1, 3]dioxol-5-yl)methylene)thiazolidine-2, 4-dione | AS604850 | AS-604850 | HY-13531 | (5E)-5-[(2, 2-DIFLUORO-1, 3-BENZODIOXOL-5-YL)METHYLIDENE]-1, 3-THIAZOLIDINE-2, 4-DIONE | NCGC00387765-03 | C76032 | 5-(2, 2-difluorobenzo(1, 3)diox

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

AS-604850 is a potent, cell permeable and ATP-competitive inhibitor of PI 3-kinase γ (PI(3)Kγ). AS-604850 also exhibits selectivity over other PI 3-kinase isoforms. AS-604850 is an inhibitor of PI 3-kinase and PI 3-kinase p55 γ, PI 3-kinase p110 α and PI

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit gamma

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766482
• Canonical Smiles: C1=CC2=C(C=C1C=C3C(=O)NC(=O)S3)OC(O2)(F)F
• IUPAC Name: (5E)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: SRLVNYDXMUGOFI-XBXARRHUSA-N
• INCHI: 1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4+
• Isomeric SMILES: C1=CC2=C(C=C1/C=C/3\C(=O)NC(=O)S3)OC(O2)(F)F
• WGK Germany: 3
• Molecular Weight: 285.22
• Reaxy-Rn: 11711304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11711304&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiazolidinediones Benzenoids Dicarboximides Thiocarbamic acid derivatives Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Thiazolidinedione - Benzenoid - Dicarboximide - Thiazolidine - Thiocarbamic acid derivative - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Associated Targets(Human)

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)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (>10 mg/ml), water (<2 mg/ml), acetonitrile (6 mg/ml), methanol (9 mg/ml), and 100% ethanol.
• Molecular Weight: 285.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 284.991 Da
• Monoisotopic Mass: 284.991 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 468.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1