Identification
- Generic Name
- (S)-3-phenyllactic acid
- DrugBank Accession Number
- DB02494
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (S)-3-phenyllactic acid (DB02494)
- Weight
- Average: 166.1739
Monoisotopic: 166.062994186 - Chemical Formula
- C9H10O3
- Synonyms
- alpha-hydroxy-beta-phenyl-propionic acid
- L-(−)-3-phenyllactic acid
- L-3-phenyllactic acid
- L-beta-Phenyllactic acid
- L-β-phenyllactic acid
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UL-phenylalanine dehydrogenase Not Available Rhodococcus sp. U60S ribosomal protein L10-like Not Available Humans U60S ribosomal protein L13a Not Available Humans U60S ribosomal protein L23 Not Available Humans U60S ribosomal protein L15 Not Available Humans U60S ribosomal protein L19 Not Available Humans U60S ribosomal protein L23a Not Available Humans UProbable ribosome biogenesis protein RLP24 Not Available Humans U60S ribosomal protein L26-like 1 Not Available Humans U60S ribosomal protein L8 Not Available Humans U60S ribosomal protein L37 Not Available Humans U60S ribosomal protein L3 Not Available Humans U60S ribosomal protein L11 Not Available Humans UNHP2-like protein 1 Not Available Humans UCarboxypeptidase A1 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Benzene and substituted derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Alcohol / Alpha-hydroxy acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- (2S)-2-hydroxy monocarboxylic acid, 3-phenyllactic acid (CHEBI:43065)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KW7SNV9X8B
- CAS number
- 20312-36-1
- InChI Key
- VOXXWSYKYCBWHO-QMMMGPOBSA-N
- InChI
- InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
- IUPAC Name
- (2S)-2-hydroxy-3-phenylpropanoic acid
- SMILES
- O[C@@H](CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000563
- PubChem Compound
- 444718
- PubChem Substance
- 46509007
- ChemSpider
- 392566
- ChEBI
- 43065
- ZINC
- ZINC000000388089
- PDBe Ligand
- HFA
- PDB Entries
- 1c1x / 1vq6 / 1vqn / 1vqp / 2ctc / 6a0g / 6zup / 7q87
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 9.8 mg/mL ALOGPS logP 0.84 ALOGPS logP 1.18 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 43.46 m3·mol-1 Chemaxon Polarizability 16.7 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9609 Blood Brain Barrier + 0.6212 Caco-2 permeable - 0.598 P-glycoprotein substrate Non-substrate 0.6621 P-glycoprotein inhibitor I Non-inhibitor 0.9616 P-glycoprotein inhibitor II Non-inhibitor 0.9853 Renal organic cation transporter Non-inhibitor 0.942 CYP450 2C9 substrate Non-substrate 0.8642 CYP450 2D6 substrate Non-substrate 0.929 CYP450 3A4 substrate Non-substrate 0.7955 CYP450 1A2 substrate Non-inhibitor 0.9482 CYP450 2C9 inhibitor Non-inhibitor 0.9712 CYP450 2D6 inhibitor Non-inhibitor 0.9712 CYP450 2C19 inhibitor Non-inhibitor 0.9797 CYP450 3A4 inhibitor Non-inhibitor 0.9745 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9821 Ames test Non AMES toxic 0.8503 Carcinogenicity Non-carcinogens 0.8422 Biodegradation Ready biodegradable 0.8729 Rat acute toxicity 1.7766 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9842 hERG inhibition (predictor II) Non-inhibitor 0.9399
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.5463379 predictedDarkChem Lite v0.1.0 [M-H]- 138.3017379 predictedDarkChem Lite v0.1.0 [M-H]- 129.15535 predictedDeepCCS 1.0 (2019) [M+H]+ 140.3083379 predictedDarkChem Lite v0.1.0 [M+H]+ 138.4012379 predictedDarkChem Lite v0.1.0 [M+H]+ 131.49113 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.9941379 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.9588379 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.15648 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Rhodococcus sp.
- Pharmacological action
- Unknown
- General Function
- Phenylalanine dehydrogenase activity
- Specific Function
- Catalyzes the reversible, NAD-dependent deamination of L-phenylalanine to phenyl pyruvate, ammonia and NADH.
- Gene Name
- pdh
- Uniprot ID
- Q59771
- Uniprot Name
- Phenylalanine dehydrogenase
- Molecular Weight
- 36608.615 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- May play a role in compensating for the inactivated X-linked gene during spermatogenesis.
- Gene Name
- RPL10L
- Uniprot ID
- Q96L21
- Uniprot Name
- 60S ribosomal protein L10-like
- Molecular Weight
- 24518.595 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Associated with ribosomes but is not required for canonical ribosome function and has extra-ribosomal functions. Component of the GAIT (gamma interferon-activated inhibitor of translation) complex ...
- Gene Name
- RPL13A
- Uniprot ID
- P40429
- Uniprot Name
- 60S ribosomal protein L13a
- Molecular Weight
- 23577.11 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Not Available
- Gene Name
- RPL23
- Uniprot ID
- P62829
- Uniprot Name
- 60S ribosomal protein L23
- Molecular Weight
- 14865.335 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Not Available
- Gene Name
- RPL15
- Uniprot ID
- P61313
- Uniprot Name
- 60S ribosomal protein L15
- Molecular Weight
- 24145.945 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Not Available
- Gene Name
- RPL19
- Uniprot ID
- P84098
- Uniprot Name
- 60S ribosomal protein L19
- Molecular Weight
- 23465.775 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- This protein binds to a specific region on the 26S rRNA.
- Gene Name
- RPL23A
- Uniprot ID
- P62750
- Uniprot Name
- 60S ribosomal protein L23a
- Molecular Weight
- 17694.885 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Involved in the biogenesis of the 60S ribosomal subunit. Ensures the docking of GTPBP4/NOG1 to pre-60S particles (By similarity).
- Gene Name
- RSL24D1
- Uniprot ID
- Q9UHA3
- Uniprot Name
- Probable ribosome biogenesis protein RLP24
- Molecular Weight
- 19621.02 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Not Available
- Gene Name
- RPL26L1
- Uniprot ID
- Q9UNX3
- Uniprot Name
- 60S ribosomal protein L26-like 1
- Molecular Weight
- 17256.2 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Not Available
- Gene Name
- RPL8
- Uniprot ID
- P62917
- Uniprot Name
- 60S ribosomal protein L8
- Molecular Weight
- 28024.52 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Binds to the 23S rRNA.
- Gene Name
- RPL37
- Uniprot ID
- P61927
- Uniprot Name
- 60S ribosomal protein L37
- Molecular Weight
- 11077.81 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- The L3 protein is a component of the large subunit of cytoplasmic ribosomes.
- Gene Name
- RPL3
- Uniprot ID
- P39023
- Uniprot Name
- 60S ribosomal protein L3
- Molecular Weight
- 46108.72 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of ribosome
- Specific Function
- Binds to 5S ribosomal RNA (By similarity). Required for rRNA maturation and formation of the 60S ribosomal subunits. Promotes nucleolar location of PML (By similarity).
- Gene Name
- RPL11
- Uniprot ID
- P62913
- Uniprot Name
- 60S ribosomal protein L11
- Molecular Weight
- 20252.235 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- U4atac snrna binding
- Specific Function
- Binds to the 5'-stem-loop of U4 snRNA and may play a role in the late stage of spliceosome assembly. The protein undergoes a conformational change upon RNA-binding.
- Gene Name
- SNU13
- Uniprot ID
- P55769
- Uniprot Name
- NHP2-like protein 1
- Molecular Weight
- 14173.405 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro.
- Gene Name
- CPA1
- Uniprot ID
- P15085
- Uniprot Name
- Carboxypeptidase A1
- Molecular Weight
- 47139.86 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17