NAV

3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Identification

Generic Name
3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
DrugBank Accession Number
DB08334
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 265.2801
Monoisotopic: 265.111421588
Chemical Formula
C14H16FNO3
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
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 o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
O-fluorophenols
Alternative Parents
Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Oxime esters / Carboxylic acid salts / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organofluorides / Organic salts / Organic oxides
show 2 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-fluorophenol / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Carbonyl group / Carboxylic acid derivative / Carboxylic acid salt / Fluorobenzene / Halobenzene
show 13 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
NPVNUGQNVVMJJP-CXUHLZMHSA-N
InChI
InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+
IUPAC Name
(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
SMILES
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1F

References

General References
Not Available
PubChem Compound
23655000
PubChem Substance
99444805
ChemSpider
22377908
ZINC
ZINC000016052313
PDBe Ligand
OX4
PDB Entries
2oow

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 Solubility0.0476 mg/mLALOGPS
logP3.75ALOGPS
logP3.79Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.97Chemaxon
pKa (Strongest Basic)1.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.89 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity69.01 m3·mol-1Chemaxon
Polarizability26.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9168
Caco-2 permeable+0.562
P-glycoprotein substrateNon-substrate0.6658
P-glycoprotein inhibitor INon-inhibitor0.6324
P-glycoprotein inhibitor IINon-inhibitor0.8383
Renal organic cation transporterNon-inhibitor0.7493
CYP450 2C9 substrateNon-substrate0.7801
CYP450 2D6 substrateNon-substrate0.8276
CYP450 3A4 substrateNon-substrate0.5753
CYP450 1A2 substrateInhibitor0.5368
CYP450 2C9 inhibitorNon-inhibitor0.6432
CYP450 2D6 inhibitorNon-inhibitor0.9087
CYP450 2C19 inhibitorInhibitor0.5292
CYP450 3A4 inhibitorNon-inhibitor0.8995
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7379
Ames testNon AMES toxic0.6379
CarcinogenicityNon-carcinogens0.778
BiodegradationNot ready biodegradable0.9703
Rat acute toxicity2.7448 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8315
hERG inhibition (predictor II)Non-inhibitor0.7666
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-MSsplash10-01qc-9630000000-14c4c23e0491ef1a3066
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-c795b8aa3eaa09fbf9de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1290000000-98e986b2854b23c60a7d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-52d8b49eda5af96e1704
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-1290000000-4d5c12a2432df63813c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0259-4910000000-f6f9b62067f3d8ce495a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004r-4910000000-ef597dcd4da9d30cccfe
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]-159.69456
predicted
DeepCCS 1.0 (2019)
[M+H]+162.05257
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.1457
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