NAV

4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

Identification

Generic Name
4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
DrugBank Accession Number
DB08335
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 235.279
Monoisotopic: 235.120843415
Chemical Formula
C13H17NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMacrophage migration inhibitory factorNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent
1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Benzene and substituted derivatives / Oxime esters / Carboxylic acid salts / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid salt / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IRHAIEVALGHVLW-NTEUORMPSA-N
InChI
InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
IUPAC Name
(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
SMILES
CC(C)(C)CC(=O)O\N=C\C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
44602427
PubChem Substance
99444806
ChemSpider
24682516
ChEMBL
CHEMBL256315
ZINC
ZINC000034633620
PDBe Ligand
OX5
PDB Entries
2ooz

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 Solubility0.0506 mg/mLALOGPS
logP3.12ALOGPS
logP3.27Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9Chemaxon
pKa (Strongest Basic)2.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.89 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity65.85 m3·mol-1Chemaxon
Polarizability25.77 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.759
Caco-2 permeable+0.5608
P-glycoprotein substrateNon-substrate0.6094
P-glycoprotein inhibitor INon-inhibitor0.7355
P-glycoprotein inhibitor IINon-inhibitor0.8591
Renal organic cation transporterNon-inhibitor0.8924
CYP450 2C9 substrateNon-substrate0.751
CYP450 2D6 substrateNon-substrate0.833
CYP450 3A4 substrateSubstrate0.5535
CYP450 1A2 substrateNon-inhibitor0.7604
CYP450 2C9 inhibitorNon-inhibitor0.8231
CYP450 2D6 inhibitorNon-inhibitor0.8604
CYP450 2C19 inhibitorNon-inhibitor0.7769
CYP450 3A4 inhibitorNon-inhibitor0.5812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.905
Ames testNon AMES toxic0.6552
CarcinogenicityCarcinogens 0.5267
BiodegradationNot ready biodegradable0.9421
Rat acute toxicity2.8014 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9665
hERG inhibition (predictor II)Non-inhibitor0.947
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-MSsplash10-0a4i-9400000000-5536c5b0b5b282ad8522
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-5900000000-ea9dc307504987300d79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-015a-6960000000-f1e020634ad1ea1eaed8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9510000000-794ac133858e16378b82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-43bca1c803ec6f46c115
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-62405657cbef4e9da60b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-a8feddc5af44fecfb6c3
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]-157.8455
predicted
DeepCCS 1.0 (2019)
[M+H]+160.2035
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.29665
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Macrophage migration inhibitory factor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Pro-inflammatory cytokine. Involved in the innate immune response to bacterial pathogens. The expression of MIF at sites of inflammation suggests a role as mediator in regulating the function of ma...
Gene Name
MIF
Uniprot ID
P14174
Uniprot Name
Macrophage migration inhibitory factor
Molecular Weight
12476.19 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 21:30 / Updated at June 12, 2020 16:52