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phenylpropanoic

[ CAS No. 501-52-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 501-52-0
Chemical Structure| 501-52-0
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Product Citations

Product Citations      Expand+

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.

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Chen, Jing ; Ji, Peng ; Gnawali, Giri , et al. DOI: PubMed ID:

Abstract: The current targeting drug delivery mainly relies on cancer cell surface receptors. However, in many cases, binding affinities between protein receptors and homing ligands is relatively low and the expression level between cancer and normal cells is not significant. Distinct from conventional targeting strategies, we have developed a general cancer targeting platform by building artificial receptor on cancer cell surface via a chemical remodeling of cell surface glycans. A new tetrazine (Tz) functionalized chemical receptor has been designed and efficiently installed on cancer cell surface as "overexpressed" biomarker through a metabolic glycan engineering. Different from the reported bioconjugation for drug targeting, the tetrazine labeled cancer cells not only locally activate TCO-caged prodrugs but also release active drugs via the unique bioorthogonal Tz-TCO click-release reaction. The studies have demonstrated that the new drug targeting strategy enables local activation of prodrug, which ultimately leads to effective and safe cancer therapy.

Keywords: Artificial receptor ; Click and release ; Local activation ; Protein degradation

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ;

Product Details of [ 501-52-0 ]

CAS No. :501-52-0 MDL No. :
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XMIIGOLPHOKFCH-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :107
Synonyms :
3-Phenylpropionic acid;3-Phenylpropanoic acid;NSC9272;NSC 9272 NSC-9272;Benzylacetic acid;3-Phenyl-n-propionic acid
Chemical Name :3-Phenylpropanoic acid

Calculated chemistry of [ 501-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.79
TPSA : 37.3 Ų

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.1 mg/ml ; 0.00731 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.857 mg/ml ; 0.0057 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.413 mg/ml ; 0.00275 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 501-52-0 ]

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

Application In Synthesis of [ 501-52-0 ]

* 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 [ 501-52-0 ]

[ 501-52-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 91-66-7 ]
  • [ 501-52-0 ]
  • [ 2021-28-5 ]
  • [ 135-91-1 ]
  • [ 102100-44-7 ]
Reference： [1]Chemische Berichte,1930,vol. 63,p. 489,492
  • 2
  • [ 1190-39-2 ]
  • [ 127-09-3 ]
  • [ 100-51-6 ]
  • [ 501-52-0 ]
Reference： [1]Journal of the Chemical Society,1941,p. 507,511
[2]Journal of the Chemical Society,1941,p. 507,511
  • 3
  • [ 135-91-1 ]
  • [ 501-52-0 ]
  • 3-phenyl-propionic acid-[<i>N</i>-ethyl-4-(4-diethylamino-benzyl)-anilide] [ No CAS ]
Reference： [1]Chemische Berichte,1930,vol. 63,p. 489,492
  • 4
  • [ 91183-71-0 ]
  • [ 501-52-0 ]
  • N-methyl-L-phenylalanine allyl ester hydrochloride [ No CAS ]
  • N,O-dimethyl-L-tyrosine allyl ester hydrochloride [ No CAS ]
  • Fmoc-D-Tyr(O-Wang resin)-OAll [ No CAS ]
  • N-3-phenylpropionyl-D-tyrosyl-N,O-dimethyl-L-tyrosyl-N-methyl-L-phenylalanyl-L-methionine methyl ester [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2591 - 2615
  • 5
  • [ 5077-67-8 ]
  • [ 501-52-0 ]
  • 3-phenyl-propionic acid 2-oxo-butyl ester [ No CAS ]
Reference： [1]Synlett,2004,p. 263 - 266
  • 6
  • [ 7397-62-8 ]
  • [ 501-52-0 ]
  • 3-phenyl-propionic acid butoxycarbonylmethyl ester [ No CAS ]
Reference： [1]Synlett,2004,p. 263 - 266
  • 7
  • [ 501-52-0 ]
  • [ 35418-07-6 ]
Reference： [1]Journal of labelled compounds and radiopharmaceuticals,2001,vol. 44,p. S951 - S953
[2]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 2445 - 2450
  • 8
  • [ 501-52-0 ]
  • [ 495-78-3 ]
Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 4179 - 4184
  • 9
  • [ 383-62-0 ]
  • [ 501-52-0 ]
  • [ 145299-85-0 ]
Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 9476 - 9478
  • 10
  • [ 20781-20-8 ]
  • [ 1885-81-0 ]
  • [ 10165-86-3 ]
  • [ 501-52-0 ]
  • [ 947756-65-2 ]
YieldReaction ConditionsOperation in experiment
In trifluoroethanol; at 20℃; for 4h; Step A: Methyl 6-{2-[(4-chlorophenyl)amino]-1-[(2,4-dimethoxybenzyl)(3-phenylpropanoyl)-amino]-2-oxoethyl}nicotinate Dihydrocinnamic acid (46 mg, 0.30 mmol), 4-chlorophenylisocyanide (42 mg, 0.30 mmol) and 2,4-dimethoxybenzylamine (61 mg, 0.36 mmol) were added to a solution of methyl 6-formylnicotinate (see Langlois, Y. et al, Tetrahedron. 1975, 31, 419-22) (50 mg, 0.30 mmol) in 400 muL of TFE. The solution was allowed to stir for 4 h at room temperature and then purified by flash chromatography (12-100percent ethyl acetate in hexanes to give the desired product. MS cal'd 602 (MH+), exp 602 (MH+).
Reference： [1]Patent: US2009/69250,2009,A1 .Location in patent: Page/Page column 48
  • 11
  • C14H15NO4 [ No CAS ]
  • [ 100-46-9 ]
  • [ 2142-06-5 ]
  • [ 10264-10-5 ]
  • [ 501-52-0 ]
Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 1542 - 1545
  • 12
  • [ 501-52-0 ]
  • [ 495-78-3 ]
  • [ 501-97-3 ]
Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 8084 - 8095
  • 13
  • [ 4318-78-9 ]
  • [ 501-52-0 ]
  • N-(5-((5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl)amino)pyridin-3-yl)-3-phenylpropanamide [ No CAS ]
Reference： [1]Patent: WO2019/126730,2019,A1
  • 14
  • [ 4318-78-9 ]
  • [ 501-52-0 ]
  • N-(5-aminopyridin-3-yl)-3-phenylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 50℃; for 2.0h; A mixture of 3-phenylpropanoic acid (413 mg, 2.75 mmol), pyridine-3, 5-diamine (300 mg, 2.75 mmol) and EDCI.HC1 (580 mg, 3.03 mmol) in pyridine (5 mL) was heated at 50 C for 2 h. A black solution was formed. The mixture was concentrated and the residue was poured into water (20 mL) and stirred for 2 minutes. The aqueous layer was extracted with ethyl acetate (20 mL x3). The combined organic layer was washed with water (20 mL x2) and brine (20 mL x2), dried over anhydrous Na2S04, filtered and concentrated. The residue was purified by Combi Flash (50% to 100% EtOAc in pentane) to give N-(5-aminopyridin-3- yl)-3-phenylpropanamide (400 mg, yield: 59%) as a light yellow solid. (1398) NMR (400 MHz DMSO-rie) d 2.63 (2H, t , J= 7.7 Hz), 2.91 (2H, t , J= 7.7 Hz), 5.34 (2H, brs), 7.15-7.22 (1H, m), 7.23-7.32 (4H, m), 7.38 (1H, t, J= 2.3 Hz), 7.63 (1H, d, J= 2.5 Hz), 7.86 (1H, d, .7= 2.0 Hz), 9.83 (1H, brs).
Reference： [1]Patent: WO2019/126730,2019,A1 .Location in patent: Paragraph 0488

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