4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
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Identification
- Generic Name
- 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
- DrugBank Accession Number
- DB08295
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 309.2946
Monoisotopic: 309.108661286 - Chemical Formula
- C14H17N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg heavy chain V-I region ND Not Available Humans UIg lambda chain V region 4A 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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Nitrophenols
- Alternative Parents
- Phenylacetamides / Nitro fatty acids / Nitrobenzenes / Medium-chain fatty acids / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Hydroxy fatty acids / Secondary carboxylic acid amides / Carboxylic acid salts / Carboxylic acids show 9 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / C-nitro compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Fatty acid / Fatty acyl show 21 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- carboxylic acid anion (CHEBI:44515)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XAYGJFACOIKJCT-UHFFFAOYSA-M
- InChI
- InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1
- IUPAC Name
- 6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate
- SMILES
- OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a6v
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 0.0908 mg/mL ALOGPS logP 1.74 ALOGPS logP 1.56 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.46 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 132.6 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 87.96 m3·mol-1 Chemaxon Polarizability 30.1 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 + 0.7471 Blood Brain Barrier + 0.6938 Caco-2 permeable - 0.6151 P-glycoprotein substrate Non-substrate 0.5734 P-glycoprotein inhibitor I Non-inhibitor 0.8872 P-glycoprotein inhibitor II Non-inhibitor 0.8687 Renal organic cation transporter Non-inhibitor 0.9028 CYP450 2C9 substrate Non-substrate 0.7818 CYP450 2D6 substrate Non-substrate 0.8405 CYP450 3A4 substrate Non-substrate 0.5174 CYP450 1A2 substrate Non-inhibitor 0.6788 CYP450 2C9 inhibitor Non-inhibitor 0.8107 CYP450 2D6 inhibitor Non-inhibitor 0.8566 CYP450 2C19 inhibitor Non-inhibitor 0.6308 CYP450 3A4 inhibitor Non-inhibitor 0.9244 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8507 Ames test AMES toxic 0.5174 Carcinogenicity Non-carcinogens 0.8358 Biodegradation Ready biodegradable 0.5707 Rat acute toxicity 2.6339 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7376 hERG inhibition (predictor II) Non-inhibitor 0.7873
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 166.39955 predictedDeepCCS 1.0 (2019) [M+H]+ 169.66875 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.88339 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg heavy chain V-I region ND
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- V region of the variable domain of immunoglobulin heavy chains that participates in the antigen recognition (PubMed:24600447). Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:22158414, PubMed:20176268). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:20176268, PubMed:17576170).
- Specific Function
- Antigen binding
- Gene Name
- IGHV1-2
- Uniprot ID
- P23083
- Uniprot Name
- Immunoglobulin heavy variable 1-2
- Molecular Weight
- 13084.78 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]
2. DetailsIg lambda chain V region 4A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Antigen binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P04211
- Uniprot Name
- Ig lambda chain V region 4A
- Molecular Weight
- 12379.85 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