Identification
- Generic Name
- 2,3,-Dihydroxybenzoylserine
- DrugBank Accession Number
- DB02710
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,3,-Dihydroxybenzoylserine (DB02710)
- Weight
- Average: 241.1974
Monoisotopic: 241.058637089 - Chemical Formula
- C10H11NO6
- 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 UNeutrophil gelatinase-associated lipocalin 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 hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Serine and derivatives / Salicylamides / Benzoyl derivatives / Catechols / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Beta hydroxy acids and derivatives / Vinylogous acids / Secondary carboxylic acid amides show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alcohol / Alpha-amino acid or derivatives / Aromatic homomonocyclic compound / Benzoyl / Beta-hydroxy acid / Carbonyl group / Carboxamide group / Carboxylic acid show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- L-serine derivative (CHEBI:17455)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 127658-43-9
- InChI Key
- VDTYHTVHFIIEIL-LURJTMIESA-N
- InChI
- InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
- IUPAC Name
- (2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid
- SMILES
- [H][C@@](CO)(NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1l6m / 3by0 / 3cbc / 3k3l / 3t1d / 5adv / 6gi1 / 7sf6
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 5.76 mg/mL ALOGPS logP 0.33 ALOGPS logP 0.09 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 2.98 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 56.12 m3·mol-1 Chemaxon Polarizability 22.06 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 + 0.7976 Blood Brain Barrier - 0.8578 Caco-2 permeable - 0.8222 P-glycoprotein substrate Non-substrate 0.7003 P-glycoprotein inhibitor I Non-inhibitor 0.9734 P-glycoprotein inhibitor II Non-inhibitor 0.9617 Renal organic cation transporter Non-inhibitor 0.9479 CYP450 2C9 substrate Non-substrate 0.7959 CYP450 2D6 substrate Non-substrate 0.8431 CYP450 3A4 substrate Non-substrate 0.6951 CYP450 1A2 substrate Non-inhibitor 0.8293 CYP450 2C9 inhibitor Non-inhibitor 0.9264 CYP450 2D6 inhibitor Non-inhibitor 0.9444 CYP450 2C19 inhibitor Non-inhibitor 0.9476 CYP450 3A4 inhibitor Non-inhibitor 0.9625 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9863 Ames test Non AMES toxic 0.8015 Carcinogenicity Non-carcinogens 0.9447 Biodegradation Ready biodegradable 0.9542 Rat acute toxicity 1.8194 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9915 hERG inhibition (predictor II) Non-inhibitor 0.9508
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-1920000000-e393aba1e5d87b55a61e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0574-1920000000-643eacdfd3a4e7dc4cb4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-059i-8900000000-efcf922ca9ecfca57567 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-4058dc95e8ce45ba1d09 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0c00-9500000000-6f8971fd3fd45a11411c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9210000000-203a9eeb3c8763cfea78 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]- 155.8486091 predictedDarkChem Lite v0.1.0 [M-H]- 150.74152 predictedDeepCCS 1.0 (2019) [M+H]+ 153.0288091 predictedDarkChem Lite v0.1.0 [M+H]+ 153.13708 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.8612091 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.0496 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Iron-trafficking protein involved in multiple processes such as apoptosis, innate immunity and renal development. Binds iron through association with 2,5-dihydroxybenzoic acid (2,5-DHBA), a siderop...
- Gene Name
- LCN2
- Uniprot ID
- P80188
- Uniprot Name
- Neutrophil gelatinase-associated lipocalin
- Molecular Weight
- 22587.915 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 August 01, 2020 13:45