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[ CAS No. 103-25-3 ] {[proInfo.proName]}

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Chemical Structure| 103-25-3
Chemical Structure| 103-25-3
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Product Citations

Product Citations

Anushree Mondal ; Pronay Roy ; Jaclyn Carrannatto , et al. DOI: PubMed ID:

Abstract: The prenylated-flavin mononucleotide-dependent decarboxylases (also known as UbiD-like enzymes) are the most recently discovered family of decarboxylases. The modified flavin facilitates the decarboxylation of unsaturated carboxylic acids through a novel mechanism involving 1,3-dipolar cyclo-addition chemistry. UbiD-like enzymes have attracted considerable interest for biocatalysis applications due to their ability to catalyse (de)carboxylation reactions on a broad range of aromatic substrates at otherwise unreactive carbon centres. There are now ～35[thin space (1/6-em)]000 protein sequences annotated as hypothetical UbiD-like enzymes. Sequence similarity network analyses of the UbiD protein family suggests that there are likely dozens of distinct decarboxylase enzymes represented within this family. Furthermore, many of the enzymes so far characterized can decarboxylate a broad range of substrates. Here we describe a strategy to identify potential substrates of UbiD-like enzymes based on detecting enzyme-catalysed solvent deuterium exchange into potential substrates. Using ferulic acid decarboxylase (FDC) as a model system, we tested a diverse range of aromatic and heterocyclic molecules for their ability to undergo enzyme-catalysed H/D exchange in deuterated buffer. We found that FDC catalyses H/D exchange, albeit at generally very low levels, into a wide range of small, aromatic molecules that have little resemblance to its physiological substrate. In contrast, the sub-set of aromatic carboxylic acids that are substrates for FDC-catalysed decarboxylation is much smaller. We discuss the implications of these findings for screening uncharacterized UbiD-like enzymes for novel (de)carboxylase activity.

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Product Details of [ 103-25-3 ]

CAS No. :103-25-3 MDL No. :MFCD00017209
Formula : C10H12O2 Boiling Point : No data available
Linear Structure Formula :CO2CH3C6H5C2H4 InChI Key :RPUSRLKKXPQSGP-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :7643
Synonyms :
Chemical Name :Methyl 3-phenylpropionate

Calculated chemistry of [ 103-25-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.11
TPSA : 26.3 ?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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.616 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.506 mg/ml ; 0.00308 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.0874 mg/ml ; 0.000532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 103-25-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103-25-3 ]

* 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 [ 103-25-3 ]

[ 103-25-3 ] Synthesis Path-Downstream   1~6

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YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; lithium chloride;[((S)-(+)-4,12-bis[di(3,5-xylyl)phosphino]-[2.2]-paracyclophane)dipalladium] tetrachloride; In water; butanone; at 25℃; under 22502.3 Torr;Inert atmosphere; Lithium chloride (8.4 mg, 0.20 mmol), para-toluenesulfonic acid (34.4 mg, 0.20 mmol) and [(Xyl-(S)-Phanephos)Pd2Cl4] (0.01 mmol) were weighed into a 5 ml microwave vial. A stirring bar was added and the vial was sealed with a crimp cap and put under inert atmosphere. Styrene (1 mmol), dry and degassed methanol (1.5 ml) and an internal standard (approximately 10 mul of either tetraethylsilane and 1-methylnaphtalene) were added using a syringe. The solution was mixed before 20 mul of the solution was diluted in CDCl3 and analysed using NMR (to give a t0 spectra that calibrates the internal standard against starting material). The caps were pierced with two needles and quickly placed in an autoclave that had previously been placed under an argon atmosphere before being opened under a flow of argon. The autoclave was sealed, purged three times with CO and then pressurised to 30 bar and heated in a preheated oil bath at 25 C. with constant magnetic stirring. After the desired time, the autoclave was cooled to room temperature and the pressure released slowly. The mixture was then analysed by taking a sample, diluting with CDCl3 and obtaining a 1H NMR spectrum. The solvent was carefully removed from the reaction mixture and the crude product was filtered through a small column packed with Si02 eluting with hexane: ethylacetate 8:1. The solvent was removed to give carboxylic acid ester product as a 47:53 mixture of branched and linear isomers (71% conversion to ester, 62% isolated yield). The ratio of optical isomers was 94.5:5.5.The enantiomeric excess was determined by HPLC, using a Chirapak AD-H, 250×4.6 mm, 5 mum with guard cartridge, n-hexane 100%, 0.5 mL min-1, 210 nm, tR[(+)-S]=17.9 min, tR[(-)-R]=20.0 min, tR[linear]=25.1 min. GCMS shows the expected linear and branched esters. EIMS 164 (M+).NMR data for catalysis products: Methyl-2-phenylpropanoate:1H NMR (300 MHz, CDCl3) delta 1.42 (d, J=9, CH3, 3H), 3.57 (s, CH3, 3H), 3.65 (q, J=9 Hz, CH, 1H), 7.07-7.28 (m, ArH, 5H). 13C NMR (75 MHz, CDCl3) delta 18.6, 45.5, 52.1, 127.2, 127.5, 128.7, 140.5, 175.1.Methyl-3-phenylpropanoate:1H NMR (300 MHz, CDCl3) delta 2.55 (t, J=7.5, CH2, 2H), 2.87 (t, J=7.5, CH2, 2H), 3.58 (s, OCH3, 3H), 7.07-7.28 (m, ArH, 5H). 13C NMR (75 MHz, CDCl3) delta 31.0, 35.7, 51.7, 126.3, 128.3, 128.5, 173.4.
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  • [ 292638-84-7 ]
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  • [ 201230-82-2 ]
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  • [ 2328-26-9 ]
  • 4
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  • [ 170656-93-6 ]
  • [ 100-41-4 ]
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  • [ 7614-93-9 ]
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  • [ 1414398-15-4 ]
  • 5
  • [ 292638-84-7 ]
  • [ 67-56-1 ]
  • [ 124-38-9 ]
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  • [ 7614-93-9 ]
  • [ 1520-44-1 ]
  • [ 31508-44-8 ]
  • 6
  • [ 292638-84-7 ]
  • [ 67-56-1 ]
  • [ 124-38-9 ]
  • [ 103-25-3 ]
  • [ 7614-93-9 ]
  • [ 1520-44-1 ]
  • [ 31508-44-8 ]
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