SHP394 - ≥99% , CAS No.2055757-40-7

CAS: 2055757-40-7 Cat. No.: S646238 분자식: C₂₀H₂₅F₃N₆O₂S 분자량: 470.51 PubChem CID: 124150499

등급 & 순도 ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

SHP394 is an orally active, selective and allosteric inhibitor of SHP2 , with an IC 50 of 23 nM

In Vitro

SHP394 inhibits Caco-2 cells proliferation with the IC 50 of 297 nM. SHP394 exhibits antiproliferation activity against the Detroit-562 pharyngeal carcinoma cell line in vitro (IC 50 = 1.38 μM). SHP394 decreases p-ERK with an IC 50 of 18 nM KYSE520 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

SHP394 (20-80 mg/kg; oral gavage; twice daily) dose-dependent reduces tumor volume . SHP394 (80 mg/kg; oral gavage; twice daily) causes tumor 34% regression and reduces mouse host bodyweight after dosing for 14 days . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Six-week old female athymic NU/NU mice were inoculated subcutaneously with Detroit-562 pharyngeal carcinoma cells . Dosage: 20, 40, and 80 mg/kg Administration: Oral gavage; twice daily Result: Demonstrated a clear dose-dependent reduction in tumor volume.

Form:Solid

IC50& Target:IC50: 23 nM (SHP2)

사양

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

SHP394 is an orally active, selective and allosteric inhibitor of SHP2 , with an IC 50 of 23 nM.

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥99%

이름과 식별자

정식 스마일

CC1C(C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N

IUPAC Name

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrimidin-4-one

InChIKey

QZHZIDHAIVAHMD-SMDDNHRTSA-N

INCHI

1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1

이성체 SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N

PubChem CID

124150499

분자량

470.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 분류 Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Azaspirodecane derivatives Polyhalopyridines Dialkylarylamines Pyrimidones Methylpyridines Aminopyrimidines and derivatives 2-halopyridines Piperidines Imidolactams Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Azaspirodecane - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Pyrimidone - Aminopyrimidine - Imidolactam - Pyrimidine - Pyridine - Piperidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Tertiary amine - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

관련 대상(인간)

PTPN11 Tchem Tyrosine-protein phosphatase non-receptor type 11 (2 Activities)

Discover Target: PTPN11

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

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

KYSE-520 cell line (216 Activities)

Explore this target

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 24 mg/mL (51.01 mM; Need ultrasonic)
• 분자량: 470.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 470.171 Da
• Monoisotopic Mass: 470.171 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 812.000
• 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