NAV

4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Identification

Generic Name
4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
DrugBank Accession Number
DB08333
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 247.2897
Monoisotopic: 247.120843415
Chemical Formula
C14H17NO3
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
YWZBYSBZDQWXGQ-XNTDXEJSSA-N
InChI
InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
IUPAC Name
(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
SMILES
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1

References

General References
Not Available
PubChem Compound
16122594
PubChem Substance
99444804
ChemSpider
21378183
ChEMBL
CHEMBL253951
ZINC
ZINC000038624499
PDBe Ligand
OX3
PDB Entries
2ooh

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 Solubility0.0475 mg/mLALOGPS
logP3.83ALOGPS
logP3.65Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9Chemaxon
pKa (Strongest Basic)2.26Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.89 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.8 m3·mol-1Chemaxon
Polarizability26.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.8632
Caco-2 permeable+0.5645
P-glycoprotein substrateNon-substrate0.6791
P-glycoprotein inhibitor INon-inhibitor0.8022
P-glycoprotein inhibitor IINon-inhibitor0.7515
Renal organic cation transporterNon-inhibitor0.7044
CYP450 2C9 substrateNon-substrate0.7461
CYP450 2D6 substrateNon-substrate0.8469
CYP450 3A4 substrateNon-substrate0.6083
CYP450 1A2 substrateNon-inhibitor0.5577
CYP450 2C9 inhibitorNon-inhibitor0.8215
CYP450 2D6 inhibitorNon-inhibitor0.9067
CYP450 2C19 inhibitorNon-inhibitor0.5462
CYP450 3A4 inhibitorNon-inhibitor0.8829
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7676
Ames testNon AMES toxic0.5954
CarcinogenicityNon-carcinogens0.7651
BiodegradationNot ready biodegradable0.5298
Rat acute toxicity2.2241 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7968
hERG inhibition (predictor II)Non-inhibitor0.8427
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-9720000000-f43d4a63d2a66bf6dd78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-4970000000-64c3f4adee65a646d87d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0980000000-2c240ea8ef4e95446e01
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-2590000000-280b9955f0563c9a8e12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-1910000000-aa23795243274a543646
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-6900000000-950eba0dede5fa1c1f72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01di-2920000000-71cf0f9dd9314eb84993
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]-159.9921
predicted
DeepCCS 1.0 (2019)
[M+H]+162.35008
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.44322
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