Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
- DrugBank Accession Number
- DB04472
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol (DB04472)
- Weight
- Average: 208.1741
Monoisotopic: 208.059640142 - Chemical Formula
- C8H8N4O3
- 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 UGalectin-9 Not Available Humans UHalohydrin dehalogenase Not Available Agrobacterium tumefaciens - 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Secondary alcohols / Azo imides / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic alcohol / Aromatic homomonocyclic compound / Azo compound / Azo imide / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DHEGJYKMZJGYGW-QMMMGPOBSA-N
- InChI
- InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
- IUPAC Name
- (1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol
- SMILES
- [H][C@](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O
References
Clinical Trials
- Clinical Trials
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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 2.7 mg/mL ALOGPS logP 2.05 ALOGPS logP 1.34 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 13.69 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 51.45 m3·mol-1 Chemaxon Polarizability 18.78 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 + 0.9686 Blood Brain Barrier + 0.7853 Caco-2 permeable + 0.5323 P-glycoprotein substrate Non-substrate 0.7571 P-glycoprotein inhibitor I Non-inhibitor 0.8629 P-glycoprotein inhibitor II Non-inhibitor 0.9443 Renal organic cation transporter Non-inhibitor 0.8164 CYP450 2C9 substrate Non-substrate 0.7552 CYP450 2D6 substrate Non-substrate 0.8259 CYP450 3A4 substrate Non-substrate 0.6055 CYP450 1A2 substrate Inhibitor 0.6421 CYP450 2C9 inhibitor Non-inhibitor 0.7885 CYP450 2D6 inhibitor Non-inhibitor 0.9202 CYP450 2C19 inhibitor Non-inhibitor 0.76 CYP450 3A4 inhibitor Non-inhibitor 0.955 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8102 Ames test AMES toxic 0.8872 Carcinogenicity Carcinogens 0.5765 Biodegradation Ready biodegradable 0.7022 Rat acute toxicity 2.4667 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Non-inhibitor 0.8991
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kdi-9600000000-48d2b043e14a3ad1bcbf 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]- 124.81969 predictedDeepCCS 1.0 (2019) [M+H]+ 127.215744 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.48384 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Binds galactosides (PubMed:18005988). Has high affinity for the Forssman pentasaccharide (PubMed:18005988). Ligand for HAVCR2/TIM3 (PubMed:16286920). Binding to HAVCR2 induces T-helper type 1 lymphocyte (Th1) death (PubMed:16286920). Also stimulates bactericidal activity in infected macrophages by causing macrophage activation and IL1B secretion which restricts intracellular bacterial growth (By similarity). Ligand for P4HB; the interaction retains P4HB at the cell surface of Th2 T-helper cells, increasing disulfide reductase activity at the plasma membrane, altering the plasma membrane redox state and enhancing cell migration (PubMed:21670307). Ligand for CD44; the interaction enhances binding of SMAD3 to the FOXP3 promoter, leading to up-regulation of FOXP3 expression and increased induced regulatory T (iTreg) cell stability and suppressive function (By similarity). Promotes ability of mesenchymal stromal cells to suppress T-cell proliferation (PubMed:23817958). Expands regulatory T-cells and induces cytotoxic T-cell apoptosis following virus infection (PubMed:20209097). Activates ERK1/2 phosphorylation inducing cytokine (IL-6, IL-8, IL-12) and chemokine (CCL2) production in mast and dendritic cells (PubMed:16116184, PubMed:24465902). Inhibits degranulation and induces apoptosis of mast cells (PubMed:24465902). Induces maturation and migration of dendritic cells (PubMed:16116184, PubMed:25754930). Inhibits natural killer (NK) cell function (PubMed:23408620). Can transform NK cell phenotype from peripheral to decidual during pregnancy (PubMed:25578313). Astrocyte derived galectin-9 enhances microglial TNF production (By similarity). May play a role in thymocyte-epithelial interactions relevant to the biology of the thymus. May provide the molecular basis for urate flux across cell membranes, allowing urate that is formed during purine metabolism to efflux from cells and serving as an electrogenic transporter that plays an important role in renal and gastrointestinal urate excretion (By similarity). Highly selective to the anion urate (By similarity)
- Specific Function
- Carbohydrate binding
- Gene Name
- LGALS9
- Uniprot ID
- O00182
- Uniprot Name
- Galectin-9
- Molecular Weight
- 39517.98 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
- Agrobacterium tumefaciens
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- hheC
- Uniprot ID
- Q93D82
- Uniprot Name
- Halohydrin dehalogenase
- Molecular Weight
- 27951.525 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