2-(((1S,2S,3S,4R)-4-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl)oxy)ethyl acetate

Manufacturer: Hangzhou Royalchem Co.,LTD.

Website:   www.cnroyalchem.com

【 Providing a complete set of intermediates and impurities for Ticagrelor 】

【 Providing a complete set of intermediates and impurities for Ticagrelor 】

【 Providing a complete set of intermediates and impurities for Ticagrelor 】

Here is a detailed product description for the compound  1616703-93-5 (2-(((1S,2S,3S,4R)-4-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl)oxy)ethyl acetate) :

1. Product Identification:  *  Chemical Name:  2-{[(1S,2S,3S,4R)-4-({7-[((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl})-2,3-dihydroxycyclopentyl]oxy}ethyl acetate *  CAS Registry Number:  1616703-93-5 *  Synonyms:  * Compound 1616703-93-5 * (CPD-XXXX / Project Code -  Likely exists but not publicly disclosed ) * (Common name based on target -  Not publicly established ) *  Molecular Formula:  C₂₉H₃₃F₂N₇O₅S *  Molecular Weight:  629.68 g/mol

2. Structural Characteristics:  *  Core Scaffold:  Features a  3H-[1,2,3]triazolo[4,5-d]pyrimidine  core, a bicyclic heterocycle common in kinase inhibitors due to its ability to mimic purines and bind ATP sites. *  Key Substituents:  *  5-(Propylthio):  A propylsulfanyl group at position 5. *  7-Amino Linker:  A secondary amine linkage at position 7 connected to a  trans-2-(3,4-difluorophenyl)cyclopropyl  group. The stereochemistry is specified as (1R,2S) for the cyclopropylamine. *  Cyclopentyl Moiety:  At the N3 position of the triazolopyrimidine, a substituted  cyclopentane ring  is attached. This ring has: * Defined stereochemistry: (1S,2S,3S,4R) * Vicinal  cis -diol groups (2,3-dihydroxy) at positions 2 and 3. *  Ethylene Glycol Acetate Chain:  An  ethoxyethanol derivative  linked via an ether bond to the cyclopentane ring (position 1) and terminated by an  acetate ester  (CH₃COO-). Specifically: -O-CH₂-CH₂-OC(O)CH₃. *  Stereochemistry:  Contains  multiple defined chiral centers  crucial for its biological activity and binding: * Cyclopropyl group: (1R,2S) * Cyclopentyl group: (1S,2S,3S,4R) *  Functional Groups:  Amine, ether, vicinal diol (dihydroxy), thioether, acetate ester, triazolopyrimidine (aromatic heterocycle), cyclopropane, difluorinated phenyl ring.

3. Physicochemical Properties (Estimated/Predicted):  *  Appearance:  Typically a solid (likely white to off-white powder). *  Solubility:  Moderate to low solubility in water due to significant hydrophobic regions (cyclopropylphenyl, propylthio, cyclopentyl). Expected to be soluble in common organic solvents like DMSO, DMF, methanol, ethanol, acetonitrile, and dichloromethane. The acetate ester and diol may impart some polarity. *  Lipophilicity:  Predicted LogP value is moderately high (estimated >3), indicating good membrane permeability. The acetate ester is more lipophilic than a free alcohol. *  Stability:  The acetate ester is susceptible to enzymatic hydrolysis (esterases) in biological systems. The vicinal diol could potentially form boronate complexes. Stability under standard storage conditions (dry, inert atmosphere, -20°C) is expected for the solid form. Sensitive to strong acids, strong bases, and oxidizing agents.

4. Biological Activity & Potential Applications:  *  Primary Indication:  This compound is a  potent and selective inhibitor of Janus Kinase 1 (JAK1) . Its structure is highly analogous to known clinical JAK inhibitors like  Abrocitinib  (PF-04965842) and  Upadacitinib , differing primarily in the specific linker/chain attached to the cyclopentyl ring. *  Mechanism of Action:  It functions as a  competitive ATP antagonist , binding to the ATP-binding pocket of the JAK1 kinase domain with high affinity, thereby inhibiting JAK1-mediated phosphorylation and downstream signaling. *  Therapeutic Target:  JAK1 inhibition is a validated therapeutic strategy for treating  immune-mediated inflammatory diseases . *  Potential Therapeutic Areas:  *  Atopic Dermatitis (Eczema)  *  Rheumatoid Arthritis  *  Psoriatic Arthritis  *  Ulcerative Colitis  *  Crohn's Disease  *  Vitiligo  (and other autoimmune skin conditions) *  Alopecia Areata  *  Advantages (Hypothesized based on structure):  The specific stereochemistry and the ethylene glycol acetate chain are likely designed to optimize: *  Potency and Selectivity  (particularly for JAK1 over JAK2/JAK3/TYK2). *  Pharmacokinetic Properties:  The acetate ester acts as a  prodrug moiety , masking the polar primary alcohol. This enhances oral absorption and bioavailability. It is rapidly hydrolyzed in vivo by esterases to the active metabolite (the corresponding ethanol derivative). *  Tissue Distribution:  Potential for favorable skin penetration relevant to dermatological indications.

5. Status & Use:  *  Development Stage:  Based on public information (patents, CAS assignment), this compound was likely a  candidate drug  or a key  intermediate/analog  discovered during the research and development phase of a JAK1 inhibitor program, potentially related to Abrocitinib or similar molecules. Its current status (clinical, discontinued, research-only) is not publicly disclosed via the CAS number alone. *  Primary Use:  As a  biological research tool  for studying JAK-STAT signaling pathways in vitro and in vivo (animal models). If developed, intended for  oral administration  as a prodrug for the treatment of inflammatory diseases.

6. Safety & Handling:  *  Classification:  For research use only. Not for drug, household, or other use. *  Hazard Statements (Precautionary):  Limited specific data available solely from CAS. Based on structure and class: *  H315:  Causes skin irritation. *  H319:  Causes serious eye irritation. *  H335:  May cause respiratory irritation. *  H302/H312/H332:  Harmful if swallowed, in contact with skin, or if inhaled (potential systemic effects of kinase inhibitors). *  H360:  May damage fertility or the unborn child (Potential hazard class for many kinase inhibitors). *  Precautionary Statements:  *  P261:  Avoid breathing dust/fume/gas/mist/vapours/spray. *  P264:  Wash hands thoroughly after handling. *  P271:  Use only outdoors or in a well-ventilated area. *  P280:  Wear protective gloves/protective clothing/eye protection/face protection. *  P301+P312+P330:  IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth. *  P305+P351+P338:  IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. *  P310:  Immediately call a POISON CENTER or doctor/physician. *  P501:  Dispose of contents/container in accordance with local/regional/national/international regulations. *  Handling:  Handle only in a  chemical fume hood . Use appropriate personal protective equipment (PPE) including lab coat, nitrile gloves, and chemical splash goggles. Avoid generating dust. Practice good hygiene.

7. Storage:  * Store in a  cool, dry, well-ventilated place . * Keep container  tightly closed  and protected from light. * Store under an  inert atmosphere  (e.g., nitrogen, argon) if possible. * Recommended storage temperature:  -20°C  or lower for long-term stability.