4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
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Identification
- Generic Name
- 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
- DrugBank Accession Number
- DB08396
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 274.276
Monoisotopic: 274.095356939 - Chemical Formula
- C14H14N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg heavy chain V-III region CAM 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PXGNVFUWTUIRCJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)
- IUPAC Name
- 4-{[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]amino}butanoic acid
- SMILES
- OC(=O)CCCNC=C1N=C(OC1=O)C1=CC=CC=C1
References
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 0.214 mg/mL ALOGPS logP 1.22 ALOGPS logP 1.45 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) -0.61 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.99 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 72.01 m3·mol-1 Chemaxon Polarizability 28.67 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 + 0.8888 Blood Brain Barrier + 0.5985 Caco-2 permeable - 0.679 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9156 P-glycoprotein inhibitor II Non-inhibitor 0.9092 Renal organic cation transporter Non-inhibitor 0.8634 CYP450 2C9 substrate Non-substrate 0.7449 CYP450 2D6 substrate Non-substrate 0.82 CYP450 3A4 substrate Non-substrate 0.6526 CYP450 1A2 substrate Non-inhibitor 0.7272 CYP450 2C9 inhibitor Non-inhibitor 0.794 CYP450 2D6 inhibitor Non-inhibitor 0.9366 CYP450 2C19 inhibitor Non-inhibitor 0.7915 CYP450 3A4 inhibitor Non-inhibitor 0.9405 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9022 Ames test Non AMES toxic 0.7043 Carcinogenicity Non-carcinogens 0.8454 Biodegradation Not ready biodegradable 0.9949 Rat acute toxicity 2.2628 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9856 hERG inhibition (predictor II) Non-inhibitor 0.9483
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pdi-6490000000-7be7aceea3eef4bb5a40 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0090000000-700f45d40754ccd5c4fb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-0930000000-00f431066db0fe01a7eb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0490000000-7455ee48cde27dfa23fc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-0890000000-25ce3bd1ffc4a35dd981 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05i0-4920000000-9f58697c325ea6379965 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zi9-7920000000-cb93176904704bc375c2 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]- 158.72188 predictedDeepCCS 1.0 (2019) [M+H]+ 161.07988 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.17302 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg heavy chain V-III region CAM
- 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
- IGHV3-30
- Uniprot ID
- P01768
- Uniprot Name
- Immunoglobulin heavy variable 3-30
- Molecular Weight
- 12946.69 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 21:31 / Updated at June 12, 2020 16:52