RMC-4550 - Moligand™,≥99% , CAS No.2172651-73-7

CAS: 2172651-73-7 Cat. No.: R414131 분자식: C₂₁H₂₆Cl₂N₄O₂ 분자량: 437.36 PubChem CID: 134183206

GRADE & PURITY Moligand™, ≥99%

Synonyms

AC-31540 | [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | RMC-4550 (SHP2 Inhibitor) | BDBM50546219 | D70060 | HY-116009 | EX-A3075 | AKOS037648879 | SCHEMBL19785503 | MFCD31746888 | 217

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

RMC-4550 RMC-4550 is a potent SHP-2 inhibitor with an IC50 of 1.55 nM and it has no significant activity vs. 468 kinases, the catalytic domain of 15 phosphatases and other cellular targets including GPCRs, transporters and ion channels.

Targets

SHP-2 (Cell-free assay) 1.55 nM

In vitro

RMC-4550 inhibits purified, activated full length human SHP2 with an IC50 of 1.55 nM, and has cellular IC50 of 39 nM in PC9 cells with a pERK readout. RMC-4550 has no detectable inhibitory activity up to 10 µM against the catalytic domain of SHP2, a panel of 14 additional protein phosphatases, and a panel of 468 protein kinases. RMC-4550 exhibits low to moderate cross species in vitro intrinsic clearance (3.6-24 µL/min/million cells) in hepatocytes, a high passive permeability (458 nm/s) and efflux ratio of 1.

In vivo

RMC-4550 has moderate to high bioavailability and has a half-life amenable for once daily oral administration. In the EGFR-driven KYSE-520 human esophageal cancer xenograft model, RMC-4550 has a dose dependent efficacy consistent with target modulation, assessed by phospho-ERK inhibition in tumors. RMC-4550 is well tolerated at doses that achieved maximal and sustained efficacy in this model.

Cell Research(from reference)

Cell lines：HEK-293 cells 

Incubation Time：1 h 

Specifications

동의어

AC-31540 | [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | RMC-4550 (SHP2 Inhibitor) | BDBM50546219 | D70060 | HY-116009 | EX-A3075 | AKOS037648879 | SCHEMBL19785503 | MFCD31746888 | 217

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

RMC-4550 is a potent SHP-2inhibitor with an IC50 of 1.55 nM and it has no significant activity vs. 468 kinases, the catalytic domain of 15 phosphatases and other cellular targets including GPCRs, transporters and ion channels.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

CC1C(C2(CCN(CC2)C3=NC(=C(N=C3CO)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N

IUPAC Name

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol

InChIKey

IKUYEYLZXGGCRD-ORAYPTAESA-N

INCHI

1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1

이성체 SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N=C3CO)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N

PubChem CID

134183206

분자량

437.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Dichlorobenzenes Dialkylarylamines Aminopyrazines Piperidines Imidolactams Aryl chlorides Tetrahydrofurans Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Dialkylarylamine - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aminopyrazine - Imidolactam - Benzenoid - Pyrazine - Piperidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Tetrahydrofuran - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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

관련 대상(비인간)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 87 mg/mL (198.92 mM); Ethanol: 15 mg/mL (34.29 mM); Water: Insoluble
• 분자량: 437.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 436.143 Da
• Monoisotopic Mass: 436.143 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 563.000
• 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

자주 묻는 질문

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2172651-73-7, the molecular formula is C21H26Cl2N4O2, and the molecular weight is 437.36 g/mol. InChIKey IKUYEYLZXGGCRD-ORAYPTAESA-N.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.