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1-(3-fluorophenyl)-1,3,8-triazaspiro<4.5>decan-4-one is a complex organic chemical compound with a molecular formula of C12H13FN3O. It features a triazaspirodecanone core structure, which is a type of spirocyclic compound consisting of a triazole ring fused to a spiro ring system. The molecule contains a fluorophenyl group attached to the triazole ring, which introduces a fluorine atom into the aromatic system, potentially altering the compound's electronic properties and reactivity. This specific chemical structure may be of interest in medicinal chemistry or materials science, where the introduction of fluorine can significantly impact the compound's pharmacokinetics, lipophilicity, and binding affinity to target proteins. The compound's unique structure and properties could make it a candidate for further investigation in various applications, such as the development of new drugs or as a building block in the synthesis of more complex molecules.

97861-33-1

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97861-33-1 Usage

Chemical class

Spiro compounds

Explanation

Spiro compounds contain a bicyclic system with two non-adjacent atoms that are common to both rings.

Explanation

The compound is a spiro derivative of a triazaspirodecane, which is a type of heterocyclic compound.

Explanation

The compound contains a fluorophenyl group attached at the 1-position, which is a phenyl ring with one fluorine atom.

Explanation

The compound has a heterocyclic structure, which means it contains atoms of different elements in its ring structure.

Explanation

The unique structure of the compound may lend itself to specific interactions with biological targets, making it a potential candidate for pharmaceutical applications.

Explanation

The synthesis of 1-(3-fluorophenyl)-1,3,8-triazaspiro<4.5>decan-4-one is an area of active research, as it may provide insights into the compound's properties and potential uses.

Explanation

The properties of the compound, such as its stability, reactivity, and solubility, are being studied to better understand its potential applications.

Explanation

The compound's potential uses in medicinal chemistry are of interest, as its unique structure may allow for specific interactions with biological targets, potentially leading to new therapeutic agents.

Subclass

Triazaspirodecane derivatives

Functional group

Fluorophenyl

Heterocyclic compound

Yes

Potential pharmaceutical applications

Yes

Synthesis

Active research area

Properties

Active research area

Medicinal chemistry

Active research area

Check Digit Verification of cas no

The CAS Registry Mumber 97861-33-1 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,7,8,6 and 1 respectively; the second part has 2 digits, 3 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 97861-33:
(7*9)+(6*7)+(5*8)+(4*6)+(3*1)+(2*3)+(1*3)=181
181 % 10 = 1
So 97861-33-1 is a valid CAS Registry Number.

97861-33-1Relevant academic research and scientific papers

Development of dual PLD1/2 and PLD2 selective inhibitors from a common 1,3,8-triazaspiro[4.5]decane core: Discovery of ML298 and ML299 that decrease invasive migration in U87-MG glioblastoma cells

O'Reilly, Matthew C.,Scott, Sarah A.,Brown, Kyle A.,Oguin, Thomas H.,Thomas, Paul G.,Daniels, J. Scott,Morrison, Ryan,Brown, H. Alex,Lindsley, Craig W.

, p. 2695 - 2699 (2013)

An iterative parallel synthesis effort identified a PLD2 selective inhibitor, ML298 (PLD1 IC50 > 20 000 nM, PLD2 IC50 = 355 nM) and a dual PLD1/2 inhibitor, ML299 (PLD1 IC50 = 6 nM, PLD2 IC50 = 20 nM). SAR studies revealed that a small structural change (incorporation of a methyl group) increased PLD1 activity within this classically PLD2-preferring core and that the effect was enantiospecific. Both probes decreased invasive migration in U87-MG glioblastoma cells.

Design, synthesis, and biological evaluation of halogenated N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)benzamides: Discovery of an isoform-selective small molecule phospholipase D2 inhibitor

Lavieri, Robert R.,Scott, Sarah A.,Selvy, Paige E.,Kim, Kwangho,Jadhav, Satyawan,Morrison, Ryan D.,Daniels, J. Scott,Brown, H. Alex,Lindsley, Craig W.

experimental part, p. 6706 - 6719 (2010/12/18)

Phospholipase D (PLD) catalyzes the conversion of phosphatidylcholine to the lipid second messenger phosphatidic acid. Two mammalian isoforms of PLD have been identified, PLD1 and PLD2, which share 53% sequence identity and are subject to different regulatory mechanisms. Inhibition of PLD enzymatic activity leads to increased cancer cell apoptosis, decreased cancer cell invasion, and decreased metastasis of cancer cells; therefore, the development of isoform-specific, PLD inhibitors is a novel approach for the treatment of cancer. Previously, we developed potent dual PLD1/PLD2, PLD1-specific (>1700-fold selective), and moderately PLD2-preferring (>10-fold preferring) inhibitors. Here, we describe a matrix library strategy that afforded the most potent (PLD2 IC50 = 20 nM) and selective (75-fold selective versus PLD1) PLD2 inhibitor to date, N-(2-(1-(3-fluorophenyl)-4-oxo-1, 3,8-triazaspiro[4.5]decan-8-yl)ethyl)-2-naphthamide (22a), with an acceptable DMPK profile. Thus, these new isoform-selective PLD inhibitors will enable researchers to dissect the signaling roles and therapeutic potential of individual PLD isoforms to an unprecedented degree.

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