IACS-13909 - ≥98% , CAS No.2160546-07-4

CAS: 2160546-07-4 Cat. No.: I414468 Molecular Weight: 377.27

GRADE & PURITY ≥98%

Synonyms

BBP-3984-​Piperidinamine,1-​[3-​(2,​3-​dichlorophenyl)​-​1H-​pyrazolo[3,​4-​b]​pyrazin-​6-​yl]​-​4-​methyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

IACS-13909 IACS-13909 (BBP-398) is a specific and potent allosteric inhibitor of SHP2 (Src homology 2 domain-containing phosphatase) that suppresses signaling through the MAPK pathway.

Targets

SHP2

In vitro

IACS-13909 is a specific and potent allosteric inhibitor of SHP2 that suppresses signaling through the MAPK pathway. IACS-13909 potently impedes proliferation of tumors harboring a broad spectrum of activated RTKs as the oncogenic driver. IACS-13909 potently suppresses tumor cell proliferation in vitro.

In vivo

In EGFR-mutant osimertinib-resistant NSCLC models with EGFR-dependent and EGFR-independent resistance mechanisms, IACS-13909, administered as a single agent or in combination with osimertinib, causes tumor regression in vivo.

Cell Research(from reference)

Cell lines：KYSE-520 cells 

Concentrations：0-10000 nM 

Incubation Time：2 h 

Specifications

Synonyms

BBP-3984-​Piperidinamine, 1-​[3-​(2, ​3-​dichlorophenyl)​-​1H-​pyrazolo[3, ​4-​b]​pyrazin-​6-​yl]​-​4-​methyl-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IACS-13909 (BBP-398) is a specific and potent allosteric inhibitor of SHP2 (Src homology 2 domain-containing phosphatase) that suppresses signaling through the MAPK pathway.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 3.125
• hba_count: 3
• HBD Count: 2
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 504773105
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773105
• Canonical Smiles: CC1(CCN(CC1)C2=NC3=NNC(=C3N=C2)C4=C(C(=CC=C4)Cl)Cl)N
• IUPAC Name: 1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
• InChIKey: AMADCPJVPLUGQO-UHFFFAOYSA-N
• INCHI: 1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
• Isomeric SMILES: CC1(CCN(CC1)C2=NC3=NNC(=C3N=C2)C4=C(C(=CC=C4)Cl)Cl)N
• Molecular Weight: 377.27
• Reaxy-Rn: 43015349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43015349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-b]pyrazines Dichlorobenzenes Dialkylarylamines Aminopyrazines Aminopiperidines Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-b]pyrazine - Dialkylarylamine - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aminopyrazine - 4-aminopiperidine - Imidolactam - Benzenoid - Pyrazine - Piperidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 75 mg/mL (198.79 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 75
• DMSO(mM) Max Solubility: 198.796617806876
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 377.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 376.097 Da
• Monoisotopic Mass: 376.097 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 472.000
• 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