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7-Benzyl-2,4-dichloro-5,6-dihydrobenzo[f][1,4]thiazepino[3,4-a]azepine is a chemical compound with potential anti-inflammatory and analgesic properties. It belongs to a class of drugs called thiazepines, which are known for their ability to modulate the activity of neurotransmitters in the central nervous system. 7-Benzyl-2,4-dichloro-5,6... has been studied for its potential use in treating conditions such as rheumatoid arthritis and inflammatory pain, as well as for its potential anticonvulsant and sedative properties. Overall, 7-Benzyl-2,4-dichloro-5,6-dihydrobenzo[f][1,4]thiazepino[3,4-a]azepine shows promise as a candidate for further development as a therapeutic agent for a range of neurological and inflammatory conditions.

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  • 1059735-34-0 Structure
  • Basic information

    1. Product Name: 7-Benzyl-2,4-dichloro-5,6...
    2. Synonyms: 7-Benzyl-2,4-dichloro-5,6...;7-benzyl-2,4-dichloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine;2,4-dichloro-5,6,7,8-tetrahydro-7-(phenylmethyl)-Pyrido[3,4-d]pyrimidine
    3. CAS NO:1059735-34-0
    4. Molecular Formula: C14H13Cl2N3
    5. Molecular Weight: 294.17912
    6. EINECS: N/A
    7. Product Categories: pyrimidine;Heterocycle-Pyrimidine series
    8. Mol File: 1059735-34-0.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 423.9±45.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.362
    6. Refractive Index: N/A
    7. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    8. Solubility: N/A
    9. PKA: 4.63±0.20(Predicted)
    10. CAS DataBase Reference: 7-Benzyl-2,4-dichloro-5,6...(CAS DataBase Reference)
    11. NIST Chemistry Reference: 7-Benzyl-2,4-dichloro-5,6...(1059735-34-0)
    12. EPA Substance Registry System: 7-Benzyl-2,4-dichloro-5,6...(1059735-34-0)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 1059735-34-0(Hazardous Substances Data)

1059735-34-0 Usage

Uses

Used in Pharmaceutical Industry:
7-Benzyl-2,4-dichloro-5,6-dihydrobenzo[f][1,4]thiazepino[3,4-a]azepine is used as a potential therapeutic agent for the treatment of inflammatory conditions such as rheumatoid arthritis and inflammatory pain. Its ability to modulate neurotransmitter activity in the central nervous system makes it a promising candidate for further development in this application.
Used in Neurological Applications:
7-Benzyl-2,4-dichloro-5,6-dihydrobenzo[f][1,4]thiazepino[3,4-a]azepine is used as a potential anticonvulsant and sedative agent. Its potential to modulate neurotransmitter activity in the central nervous system suggests that it may be effective in treating neurological conditions that require these properties.
Used in Pain Management:
7-Benzyl-2,4-dichloro-5,6-dihydrobenzo[f][1,4]thiazepino[3,4-a]azepine is used as a potential analgesic agent. Its anti-inflammatory properties make it a candidate for further development in the management of pain associated with various conditions, including inflammatory pain.

Check Digit Verification of cas no

The CAS Registry Mumber 1059735-34-0 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,0,5,9,7,3 and 5 respectively; the second part has 2 digits, 3 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 1059735-34:
(9*1)+(8*0)+(7*5)+(6*9)+(5*7)+(4*3)+(3*5)+(2*3)+(1*4)=170
170 % 10 = 0
So 1059735-34-0 is a valid CAS Registry Number.
InChI:InChI=1S/C14H13Cl2N3/c15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13/h1-5H,6-9H2

1059735-34-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 7-Benzyl-2,4-dichloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

1.2 Other means of identification

Product number -
Other names 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:1059735-34-0 SDS

1059735-34-0Relevant articles and documents

Kras-G12C inhibitor heterocyclic compounds

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Paragraph 0077; 0084-0087, (2021/06/23)

The invention relates to Kras-G12C inhibitor heterocyclic compounds represented by formula I, a preparation method thereof, and application of the Kras-G12C inhibitor heterocyclic compounds in prevention and treatment of tumor diseases such as lung cancer, colorectal cancer and pancreatic cancer. In the preparation process, the compounds of the general formula I are obtained through a series of reactions such as SN2 reaction, protection, coupling reaction, deprotection, condensation reaction and the like.

HETEROARYL COMPOUNDS AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF BETA-GLUCOCEREBROSIDASE

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Page/Page column 102, (2021/06/04)

The application is directed to compounds of formulae (IA) and (IB) and their salts and solvates, wherein R1a, R2a, R3a, A1, A2, A3, R1b, R2b, R3b, B1, and B2 are as set forth in the specification, as well as to methods for their preparation, pharmaceutical compositions comprising the same, and use thereof for the treatment and/or prevention of, e.g., lysosomal storage diseases, such as Gaucher's disease, and α-synucleinopathies, such as Parkinson's disease.

PARP/PI3K DOUBLE-TARGET INHIBITOR CONTAINING PYRIDOPYRIMIDINE STRUCTURE

-

, (2021/06/22)

The present disclosure relates to the field of pharmaceutical chemistry, in particular to a class of PARP/PI3K double-target inhibitors (I) containing structures of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine and phthalazin-1(2H)-one and a preparation metho

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

Fell, Jay B.,Fischer, John P.,Baer, Brian R.,Blake, James F.,Bouhana, Karyn,Briere, David M.,Brown, Karin D.,Burgess, Laurence E.,Burns, Aaron C.,Burkard, Michael R.,Chiang, Harrah,Chicarelli, Mark J.,Cook, Adam W.,Gaudino, John J.,Hallin, Jill,Hanson, Lauren,Hartley, Dylan P.,Hicken, Erik J.,Hingorani, Gary P.,Hinklin, Ronald J.,Mejia, Macedonio J.,Olson, Peter,Otten, Jennifer N.,Rhodes, Susan P.,Rodriguez, Martha E.,Savechenkov, Pavel,Smith, Darin J.,Sudhakar, Niranjan,Sullivan, Francis X.,Tang, Tony P.,Vigers, Guy P.,Wollenberg, Lance,Christensen, James G.,Marx, Matthew A.

supporting information, p. 6679 - 6693 (2020/04/20)

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.

Discovery of Novel Dual Poly(ADP-ribose)polymerase and Phosphoinositide 3-Kinase Inhibitors as a Promising Strategy for Cancer Therapy

Wang, Junwei,Li, Hui,He, Guangchao,Chu, Zhaoxing,Peng, Kewen,Ge, Yiran,Zhu, Qihua,Xu, Yungen

, p. 122 - 139 (2020/01/22)

Concomitant inhibition of PARP and PI3K pathways has been recognized as a promising strategy for cancer therapy, which may expand the clinical utility of PARP inhibitors. Herein, we report the discovery of dual PARP/PI3K inhibitors that merge the pharmaco

MODULATORS OF PROTEOLYSIS AND ASSOCIATED METHODS OF USE

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Paragraph 001234-001235, (2019/10/29)

The present disclosure relates to bifunctional compounds, which find utility as modulators of Kirsten rat sarcoma protein (target protein). In particular, the present disclosure is directed to bifunctional compounds, which contain on one end a Von Hippel-Lindau, cereblon, Inhibitors of Apotosis Proteins or mouse double-minute homolog 2 ligand which binds to the respective E3 ubiquitin ligase and on the other end a moiety which binds the target protein, such that the target protein is placed in proximity to the ubiquitin ligase to effect degradation (and inhibition) of target protein. The present disclosure exhibits a broad range of pharmacological activities associated with degradation/inhibition of target protein. Diseases or disorders that result from aggregation, accumulation, and/or overactivation of the target protein are treated or prevented with compounds and compositions of the present disclosure.

KRAS G12C INHIBITORS

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Paragraph 0365, (2019/05/24)

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.

KRAS G12C INHIBITORS

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Paragraph 0222; 0268, (2017/12/18)

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.

Inhibitors of HIV-1 attachment: The discovery and structure-activity relationships of tetrahydroisoquinolines as replacements for the piperazine benzamide in the 3-glyoxylyl 6-azaindole pharmacophore

Swidorski, Jacob J.,Liu, Zheng,Yin, Zhiwei,Wang, Tao,Carini, David J.,Rahematpura, Sandhya,Zheng, Ming,Johnson, Kim,Zhang, Sharon,Lin, Pin-Fang,Parker, Dawn D.,Li, Wenying,Meanwell, Nicholas A.,Hamann, Lawrence G.,Regueiro-Ren, Alicia

, p. 160 - 167 (2015/12/18)

6,6-Fused ring systems including tetrahydroisoquinolines and tetrahydropyrido[3,4-d]pyrimidines have been explored as possible replacements for the piperazine benzamide portion of the HIV-1 attachment inhibitor BMS-663068. In initial studies, the tetrahydroisoquinoline compounds demonstrate sub-nanomolar activity in a HIV-1 pseudotype viral infection assay used as the initial screen for inhibitory activity. Analysis of SARs and approaches to optimization for an improved drug-like profile are examined herein.

Discovery of a First-in-Class, Potent, Selective, and Orally Bioavailable Inhibitor of the p97 AAA ATPase (CB-5083)

Zhou, Han-Jie,Wang, Jinhai,Yao, Bing,Wong, Steve,Djakovic, Stevan,Kumar, Brajesh,Rice, Julie,Valle, Eduardo,Soriano, Ferdie,Menon, Mary-Kamala,Madriaga, Antonett,Kiss Von Soly, Szerenke,Kumar, Abhinav,Parlati, Francesco,Yakes, F. Michael,Shawver, Laura,Le Moigne, Ronan,Anderson, Daniel J.,Rolfe, Mark,Wustrow, David

, p. 9480 - 9497 (2016/01/12)

The AAA-ATPase p97 plays vital roles in mechanisms of protein homeostasis, including ubiquitin-proteasome system (UPS) mediated protein degradation, endoplasmic reticulum-associated degradation (ERAD), and autophagy. Herein we describe our lead optimization efforts focused on in vitro potency, ADME, and pharmaceutical properties that led to the discovery of a potent, ATP-competitive, D2-selective, and orally bioavailable p97 inhibitor 71, CB-5083. Treatment of tumor cells with 71 leads to significant accumulation of markers associated with inhibition of UPS and ERAD functions, which induces irresolvable proteotoxic stress and cell death. In tumor bearing mice, oral administration of 71 causes rapid accumulation of markers of the unfolded protein response (UPR) and subsequently induces apoptosis leading to sustained antitumor activity in in vivo xenograft models of both solid and hematological tumors. 71 has been taken into phase 1 clinical trials in patients with multiple myeloma and solid tumors.

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