N-Succinyl Phenylglycine
Star0
Identification
- Generic Name
- N-Succinyl Phenylglycine
- DrugBank Accession Number
- DB03299
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 251.2353
Monoisotopic: 251.079372531 - Chemical Formula
- C12H13NO5
- 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 UN-acylamino acid racemase Not Available Amycolatopsis sp. - 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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids
- Alternative Parents
- N-acyl amines / Dicarboxylic acids and derivatives / Benzene and substituted derivatives / Secondary carboxylic acid amides / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acyl / Fatty amide / Hydrocarbon derivative / Monocyclic benzene moiety
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GQFHIYFXQQEWME-LLVKDONJSA-N
- InChI
- InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1
- IUPAC Name
- 3-{[(R)-carboxy(phenyl)methyl]carbamoyl}propanoic acid
- SMILES
- [H][C@](NC(=O)CCC(O)=O)(C(O)=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1sjd
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 1.19 mg/mL ALOGPS logP 0.41 ALOGPS logP 0.43 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.46 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 60.7 m3·mol-1 Chemaxon Polarizability 23.99 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 + 0.6717 Blood Brain Barrier + 0.912 Caco-2 permeable - 0.7186 P-glycoprotein substrate Non-substrate 0.7 P-glycoprotein inhibitor I Non-inhibitor 0.9772 P-glycoprotein inhibitor II Non-inhibitor 0.9909 Renal organic cation transporter Non-inhibitor 0.9451 CYP450 2C9 substrate Non-substrate 0.8155 CYP450 2D6 substrate Non-substrate 0.876 CYP450 3A4 substrate Non-substrate 0.6981 CYP450 1A2 substrate Non-inhibitor 0.9405 CYP450 2C9 inhibitor Non-inhibitor 0.9753 CYP450 2D6 inhibitor Non-inhibitor 0.9264 CYP450 2C19 inhibitor Non-inhibitor 0.9621 CYP450 3A4 inhibitor Non-inhibitor 0.9547 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9907 Ames test Non AMES toxic 0.9381 Carcinogenicity Non-carcinogens 0.9546 Biodegradation Ready biodegradable 0.929 Rat acute toxicity 1.3465 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9826 hERG inhibition (predictor II) Non-inhibitor 0.9789
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0btl-5950000000-65b5906dbf43588facaf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0920000000-05fca79f72edb3d27572 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6y-9610000000-de2e3906eca10f985646 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-6900000000-6e5473b3842ade7f7ec1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pi3-9600000000-b3a8e0d86abd84be6dba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-4900000000-b90c041ecf6665bafa4f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9200000000-60fda5473a041888cf1a 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]- 152.27922 predictedDeepCCS 1.0 (2019) [M+H]+ 154.67488 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.75931 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.
1. DetailsN-acylamino acid racemase
- Kind
- Protein
- Organism
- Amycolatopsis sp.
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- Aaar
- Uniprot ID
- Q44244
- Uniprot Name
- o-succinylbenzoate synthase
- Molecular Weight
- 39406.005 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 June 12, 2020 16:52