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[ CAS No. 35180-01-9 ] {[proInfo.proName]}

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Chemical Structure| 35180-01-9
Chemical Structure| 35180-01-9
Structure of 35180-01-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35180-01-9 ]

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Product Citations

Product Citations      Expand+

Raithatha, Sheetal A. ; Hagel, Jillian M. ; Matinkhoo, Kaveh , et al. DOI: PubMed ID:

Abstract: The psychedelic prodrug psilocybin has shown therapeutic benefits for the treatment of numerous psychiatric conditions. Despite pos. clin. end points targeting depression and anxiety, concerns regarding the duration of the psychedelic experience produced by psilocybin, associated with enduring systemic exposure to the active metabolite psilocin, pose a barrier to its therapeutic application. Our objective was to create a novel prodrug of psilocin with similar therapeutic benefits but a reduced duration of psychedelic effects compared with psilocybin. Here, we report the synthesis and functional screening of 28 new chem. entities. Our strategy was to introduce a diversity of cleavable groups at the 4-hydroxy position of the core indole moiety to modulate metabolic processing. We identified several novel prodrugs of psilocin with altered pharmacokinetic profiles and reduced pharmacol. exposure compared with psilocybin. These candidate prodrugs have the potential to maintain the long term benefits of psilocybin therapy while attenuating the duration of psychedelic effects.

Purchased from AmBeed: 7693-46-1 ; ; ; ; ; ; ; ; ; ; ; ;

Pooja V. Hegde ; Michael D. Howe ; Matthew D. Zimmerman , et al. DOI: PubMed ID:

Abstract: Tuberculosis (TB) is one of the world's most deadly infectious diseases resulting in nearly 1.3 million deaths annually and infecting nearly one-quarter of the population. para-Aminosalicylic acid (PAS), an important second-line agent for treating drug-resistant Mycobacterium tuberculosis, has moderate bioavailability and rapid clearance that necessitate high daily doses of up to 12 g per day, which in turn causes severe gastrointestinal disturbances presumably by disruption of gut microbiota and host epithelial cells. We first synthesized a series of alkyl, acyloxy and alkyloxycarbonyloxyalkyl ester prodrugs to increase the oral bioavailability and thereby prevent intestinal accumulation as well as undesirable bioactivation by the gut microbiome to non-natural folate species that exhibit cytotoxicity. The pivoxyl prodrug of PAS was superior to all of the prodrugs examined and showed nearly quantitative absorption. While the conceptually simple prodrug approach improved the oral bioavailability of PAS, it did not address the intrinsic rapid clearance of PAS mediated by N-acetyltransferase-1 (NAT-1). Thus, we next modified the PAS scaffold to reduce NAT-1 catalyzed inactivation by introduction of groups to sterically block N-acetylation and fluorination of the aryl ring of PAS to attenuate N-acetylation by electronically deactivating the para-amino group. Among the mono-fluorinated analogs prepared, 5-fluoro-PAS, exhibited the best activity and an 11-fold decreased rate of inactivation by NAT-1 that translated to a 5-fold improved exposure as measured by area-under-the-curve (AUC) following oral dosing to CD-1 mice. The pivoxyl prodrug and fluorination at the 5-position of PAS address the primary limitations of PAS and have the potential to revitalize this second-line TB drug.

Keywords: Tuberculosis ; para-Aminosalicylic acid (PAS) ; Prodrug ; Fluorination ; Metabolism ; N-acetyltransferase

Purchased from AmBeed: ; ; ; ; ; ; ; ; 75-07-0 ; ; ; ; ; 75-30-9 ; 3282-30-2 ; ; ;

Product Details of [ 35180-01-9 ]

CAS No. :35180-01-9 MDL No. :MFCD07375443
Formula : C5H9ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JHYNXXBAHWPABC-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :14787051
Synonyms :

Calculated chemistry of [ 35180-01-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.7
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.48 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.632 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 11.1 mg/ml ; 0.0729 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 35180-01-9 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2924
Hazard Statements:H226-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 35180-01-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 35180-01-9 ]

[ 35180-01-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 64-18-6 ]
  • [ 313368-91-1 ]
  • [ 35180-01-9 ]
  • (6bR,10aS)-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-8-isopropoxycarbonyloxymethyl-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium formate [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% EXAMPLE IB - Synthesis of (6b/f,10a5)-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-8- isopropoxycarbonyloxymethyl-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-lH- pyrido[3',4':4,5]pyrrolo[l,2,3-de]quinoxalin-8-ium formate [0099] To a solution of the 4-((6b,10a5')-3-methyl-2,3,6b,9,10,10a-hexahydro-lH,7H- pyrido[3',4':4,5]pyrrolo[l,2,3-(ie]quinoxalin-8-yl)-l-(4-fluorophenyl)-butan-l-one (48.0 mg, 0.12 mmol) in acetonitrile (2.0 mL) is added chloromethyl isopropyl carbonate (25.0 mg, 0.16 mmol), followed by adding Nal (60.0 mg, 0.40 mmol). The reaction mixture is stirred at room temperature over a weekend, and then filtered. The obtained filtrate is purified with a semi-preparative HPLC using a gradient of 0 - 35% B (gradient curve 4) to give (6b/?,10a5)- 8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-8-isopropoxycarbonyloxymethyl-3-methyl- 2,3,6b ,8,9J0J0a-octahydro-lH-pyrido[3',4':4,5]pyrrolo[l ,2,3-(ie]quinoxalin-8-ium formate (50 mg, 75% yield). UPLC retention time: 2.49 min. ESI-MS (m/z, positive mode): 510.3.
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