859826-11-2

Basic information

• Product Name: 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
• Synonyms: 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;7-benzyl-4-chloro-2-(Methylsulfanyl)-5H,6H,7H,8H-pyrido[3,4-d]pyriMidine
• CAS NO: 859826-11-2
• Molecular Formula: C₁₅H₁₆ClN₃S
• Molecular Weight: 305.83
• Product Categories: CHIRAL CHEMICALS
• Mol File: 859826-11-2.mol
• Article Data: 8

Chemical Properties

• Boiling Point: 444 °C at 760 mmHg
• Flash Point: 222.3 °C
• Appearance: /
• Density: 1.33 g/cm³
• Vapor Pressure: 4.43E-08mmHg at 25°C
• Refractive Index: 1.66
• PKA: 4.86±0.20(Predicted)
• CAS DataBase Reference: 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine(CAS DataBase Reference)
• NIST Chemistry Reference: 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine(859826-11-2)
• EPA Substance Registry System: 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine(859826-11-2)

Safety Data

• Hazardous Substances Data: 859826-11-2(Hazardous Substances Data)

Usage

General Description

The chemical 7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is a complex compound with a molecular structure containing a benzyl group, a chlorine atom, and a methylthio group. It belongs to the tetrahydropyrido[3,4-d]pyrimidine class of compounds, which are known for their diverse biological activities. This chemical may have potential pharmaceutical applications due to its unique structure and potential interactions with biological molecules. Further research and testing are needed to fully understand the properties and potential uses of this chemical.

InChI:InChI=1/C15H16ClN3S/c1-20-15-17-13-10-19(8-7-12(13)14(16)18-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3

Upstream product

• 39514-19-7 ethyl 1-benzyl-3-oxo-4-piperidinecarboxylate 
• 52763-21-0 ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride 
• 871107-81-2 7-benzyl-5,6,7,8-tetrahydro-2-(methylthio)pyrido[3,4-d]pyrimidin-4(4aH)-one 
• 121-69-7 N,N-dimethyl-aniline 

Downstream Products

• 859826-27-0 N-(4-tert-butylphenyl)-7-benzyl-5,6,7,8-tetrahydro-2-(methylthio)pyrido[3,4-d]pyrimidin-4-amine 
• 859826-13-4 7-benzyl-N-(4-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydro-2-(methylthio)pyrido[3,4-d]pyrimidin-4-amine 

Relevant articles and documents

Cycloalkyl and heterocycloalkyl inhibitors as well as preparation method and application thereof

The invention relates to cycloalkyl and heterocycloalkyl inhibitors as well as a preparation method and application thereof. Specifically, the compounds disclosed by the invention have a structure as shown in a formula (I). The invention also discloses a preparation method of the compounds and application of the compounds as KRASG12C inhibitors. The compounds have a good selective inhibition effect on KRASG12C, and have better pharmacodynamic and pharmacokinetic properties and lower toxic and side effects.

Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer

Capping off an era marred by drug development failures and punctuated by waning interest and presumed intractability toward direct targeting of KRAS, new technologies and strategies are aiding in the target's resurgence. As previously reported, the tetrahydropyridopyrimidines were identified as irreversible covalent inhibitors of KRASG12C that bind in the switch-II pocket of KRAS and make a covalent bond to cysteine 12. Using structure-based drug design in conjunction with a focused in vitro absorption, distribution, metabolism and excretion screening approach, analogues were synthesized to increase the potency and reduce metabolic liabilities of this series. The discovery of the clinical development candidate MRTX849 as a potent, selective covalent inhibitor of KRASG12C is described.

KRAS G12C INHIBITORS

The present invention relates to compounds that inhibit KRas G12C. In particular, the present invention relates to compounds that irreversibly inhibit the activity of KRas G12C, pharmaceutical compositions comprising the compounds and methods of use therefor.