NAV

4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid

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
3D
Similar Structures
Weight
Average: 274.276
Monoisotopic: 274.095356939
Chemical Formula
C14H14N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg heavy chain V-III region CAMNot AvailableHumans
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
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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

General References
Not Available
PubChem Compound
11967789
PubChem Substance
99444867
ChemSpider
64873332
PDBe Ligand
PHX
PDB Entries
2cju / 2uud

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.214 mg/mLALOGPS
logP1.22ALOGPS
logP1.45Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.91Chemaxon
pKa (Strongest Basic)-0.61Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area87.99 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity72.01 m3·mol-1Chemaxon
Polarizability28.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8888
Blood Brain Barrier+0.5985
Caco-2 permeable-0.679
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9156
P-glycoprotein inhibitor IINon-inhibitor0.9092
Renal organic cation transporterNon-inhibitor0.8634
CYP450 2C9 substrateNon-substrate0.7449
CYP450 2D6 substrateNon-substrate0.82
CYP450 3A4 substrateNon-substrate0.6526
CYP450 1A2 substrateNon-inhibitor0.7272
CYP450 2C9 inhibitorNon-inhibitor0.794
CYP450 2D6 inhibitorNon-inhibitor0.9366
CYP450 2C19 inhibitorNon-inhibitor0.7915
CYP450 3A4 inhibitorNon-inhibitor0.9405
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9022
Ames testNon AMES toxic0.7043
CarcinogenicityNon-carcinogens0.8454
BiodegradationNot ready biodegradable0.9949
Rat acute toxicity2.2628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9856
hERG inhibition (predictor II)Non-inhibitor0.9483
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pdi-6490000000-7be7aceea3eef4bb5a40
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0090000000-700f45d40754ccd5c4fb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0930000000-00f431066db0fe01a7eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0490000000-7455ee48cde27dfa23fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0890000000-25ce3bd1ffc4a35dd981
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i0-4920000000-9f58697c325ea6379965
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zi9-7920000000-cb93176904704bc375c2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.72188
predicted
DeepCCS 1.0 (2019)
[M+H]+161.07988
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.17302
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig 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
  1. 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