Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID
- DrugBank Accession Number
- DB08272
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID (DB08272)
- Weight
- Average: 287.3105
Monoisotopic: 287.115758037 - Chemical Formula
- C16H17NO4
- Synonyms
- Not Available
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 UGlutamate racemase Not Available Streptococcus pyogenes serotype M1 - 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- D-alpha-amino acids / Medium-chain fatty acids / Branched fatty acids / Aralkylamines / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Amino fatty acid / Aralkylamine / Aromatic homopolycyclic compound / Branched fatty acid / Carbonyl group show 17 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YDWIUFASTTZKNI-UONOGXRCSA-N
- InChI
- InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1
- IUPAC Name
- (2R,4S)-2-amino-4-[(naphthalen-2-yl)methyl]pentanedioic acid
- SMILES
- [H][C@@](N)(C[C@]([H])(CC1=CC2=CC=CC=C2C=C1)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9817372
- PubChem Substance
- 99444743
- ChemSpider
- 7993122
- BindingDB
- 50118891
- ChEMBL
- CHEMBL435982
- ZINC
- ZINC000013491561
- PDBe Ligand
- NHL
- PDB Entries
- 2ohv
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0901 mg/mL ALOGPS logP -0.55 ALOGPS logP -0.14 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 2.19 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 77.01 m3·mol-1 Chemaxon Polarizability 30 Å3 Chemaxon Number of Rings 2 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 + 0.8976 Blood Brain Barrier + 0.548 Caco-2 permeable - 0.6844 P-glycoprotein substrate Substrate 0.507 P-glycoprotein inhibitor I Non-inhibitor 0.9811 P-glycoprotein inhibitor II Non-inhibitor 0.9732 Renal organic cation transporter Non-inhibitor 0.9152 CYP450 2C9 substrate Non-substrate 0.8146 CYP450 2D6 substrate Non-substrate 0.8672 CYP450 3A4 substrate Non-substrate 0.724 CYP450 1A2 substrate Non-inhibitor 0.6987 CYP450 2C9 inhibitor Non-inhibitor 0.9661 CYP450 2D6 inhibitor Non-inhibitor 0.8902 CYP450 2C19 inhibitor Non-inhibitor 0.9602 CYP450 3A4 inhibitor Non-inhibitor 0.9297 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9823 Ames test Non AMES toxic 0.8519 Carcinogenicity Non-carcinogens 0.9077 Biodegradation Not ready biodegradable 0.7891 Rat acute toxicity 1.8397 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.9201
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9780000000-6e9d816820dab855e697 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002n-0390000000-c20b1dc625202b652c9e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-805539f4e6e1c4ac048a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004m-0970000000-0207e9494c301e5cab24 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00vj-3790000000-458276a9a61a041a70b3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0900000000-24001424aee73c351d93 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxs-1900000000-e42148b657580dfbe3e5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.04262 predictedDeepCCS 1.0 (2019) [M+H]+ 167.40059 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.0114 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Streptococcus pyogenes serotype M1
- Pharmacological action
- Unknown
- General Function
- Provides the (R)-glutamate required for cell wall biosynthesis.
- Specific Function
- glutamate racemase activity
- Gene Name
- murI
- Uniprot ID
- Q9A1B7
- Uniprot Name
- Glutamate racemase
- Molecular Weight
- 29015.825 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52