MRTX-1257 - ≥98% , CAS No.2206736-04-9

CAS: 2206736-04-9 Cat. No.: M414207 Formula: C₃₃H₃₉N₇O₂ Peso molecolare: 565.71

GRADE & PURITY ≥98%

Synonyms

2-​Piperazineacetonitri​le,1-​(1-​oxo-​2-​propen-​1-​yl)​-​4-​[5,​6,​7,​8-​tetrahydro-​7-​(8-​methyl-​1-​naphthalenyl)​-​2-​[[(2S)​-​1-​methyl-​2-​pyrrolidinyl]​methoxy]​pyrido[3,​4-​d]​pyrimidin-​4-​yl]​-​,(2S)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

MRTX-1257 MRTX-1257 is a potent, selective, irreversible, covalent and orally active inhibitor of KRAS G12C with IC50 of 900 pM for KRAS dependent ERK phosphorylation in H358 cells.

Targets

KRAS G12C ; KRAS dependent ERK phosphorylation (in H358 cells) ; 900 pM

In vitro

MRTX1257 demonstrates rapid, irreversible modification of GDP-bound recombinant KRAS G12C and suppresses ERK phosphorylation with an IC50 = 1 nM in the H358 cell line. In proteomics studies designed to assess global protein modification, MRTX1257 is shown to be highly selective for the targeted Cys12 of KRAS G12C versus other surface-exposed cysteine residues in NCI-H358 cells.

In vivo

MRTX1257 exhibits 31% bioavailability in mouse, demonstrates near-complete inhibition of KRAS signaling in tumor tissue, and complete durable tumor regression in MIA PaCa-2 xenografts.

Cell Research(from reference)

Cell lines：H358 Cells 

Concentrations：1 μM 

Specifications

Sinonimi

2-​Piperazineacetonitri​le,1-​(1-​oxo-​2-​propen-​1-​yl)​-​4-​[5,​6,​7,​8-​tetrahydro-​7-​(8-​methyl-​1-​naphthalenyl)​-​2-​[[(2S)​-​1-​methyl-​2-​pyrrolidinyl]​methoxy]​pyrido[3,​4-​d]​pyrimidin-​4-​yl]​-​,(2S)​-

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

MRTX-1257 is a potent, selective, irreversible, covalent and orally active inhibitor of KRAS G12C with IC50 of 900 pM for KRAS dependent ERK phosphorylation in H358 cells.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN(C(C5)CC#N)C(=O)C=C)OCC6CCCN6C
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• InChIKey: YRYQLVCTQFBRLD-UIOOFZCWSA-N
• INCHI: 1S/C33H39N7O2/c1-4-30(41)40-19-18-39(20-25(40)13-15-34)32-27-14-17-38(29-12-6-10-24-9-5-8-23(2)31(24)29)21-28(27)35-33(36-32)42-22-26-11-7-16-37(26)3/h4-6,8-10,12,25-26H,1,7,11,13-14,16-22H2,2-3H3/t25-,26-/m0/s1
• Isomeri SMILES: CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN([C@H](C5)CC#N)C(=O)C=C)OC[C@@H]6CCCN6C
• Peso molecolare: 565.71
• Reaxy-Rn: 40892417
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40892417&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Naphthalenes Dialkylarylamines Aralkylamines Aminopyrimidines and derivatives Alkyl aryl ethers N-alkylpyrrolidines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Naphthalene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - N-alkylpyrrolidine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Obiettivi associati (umani)

KRAS Tclin GTPase KRas (1 Activities)

Discover Target: KRAS

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

GSTP1 Tchem Glutathione S-transferase Pi (449 Activities)

Discover Target: GSTP1

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

MIA PaCa-2 (5949 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (176.76 mM); Ethanol: 30 mg/mL (53.03 mM); Water: Insoluble
• Peso molecolare: 565.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 565.317 Da
• Monoisotopic Mass: 565.317 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1000.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 2206736-04-9, the molecular formula is C33H39N7O2, and the molecular weight is 565.71 g/mol. InChIKey YRYQLVCTQFBRLD-UIOOFZCWSA-N.

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.