NAV

4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME

Identification

Generic Name
4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
DrugBank Accession Number
DB07150
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 263.2906
Monoisotopic: 263.094628665
Chemical Formula
C17H13NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNuclear receptor coactivator 1Not AvailableHumans
UEstrogen receptor betaNot 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Aldoximes / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aldoxime / Aromatic homopolycyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Naphthalene / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KA345Z0JXL
CAS number
Not Available
InChI Key
VYQQTWUZKPWPRL-WOJGMQOQSA-N
InChI
InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
IUPAC Name
4-{4-[(E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol
SMILES
O\N=C\C1=C2C=CC=CC2=C(C=C1)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
11357504
PubChem Substance
99443621
ChemSpider
19879373
ChEMBL
CHEMBL395308
ZINC
ZINC000016052260
PDBe Ligand
555
PDB Entries
2nv7

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 Solubility0.00429 mg/mLALOGPS
logP4.11ALOGPS
logP4.03Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.67Chemaxon
pKa (Strongest Basic)2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.82 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity80.03 m3·mol-1Chemaxon
Polarizability28.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8926
Caco-2 permeable+0.5873
P-glycoprotein substrateNon-substrate0.7393
P-glycoprotein inhibitor INon-inhibitor0.8969
P-glycoprotein inhibitor IINon-inhibitor0.9196
Renal organic cation transporterNon-inhibitor0.8047
CYP450 2C9 substrateNon-substrate0.7856
CYP450 2D6 substrateNon-substrate0.8333
CYP450 3A4 substrateNon-substrate0.5727
CYP450 1A2 substrateInhibitor0.7296
CYP450 2C9 inhibitorNon-inhibitor0.5345
CYP450 2D6 inhibitorNon-inhibitor0.7607
CYP450 2C19 inhibitorInhibitor0.6575
CYP450 3A4 inhibitorInhibitor0.5845
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7962
Ames testAMES toxic0.6261
CarcinogenicityNon-carcinogens0.5834
BiodegradationNot ready biodegradable0.9569
Rat acute toxicity2.1109 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.863
hERG inhibition (predictor II)Non-inhibitor0.8
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-MSsplash10-01qa-0090000000-1f455f7599502dd0c9be
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-fa3848201a07311d409f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0090000000-75c6248fe1023b58f6f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-36df2ee43e0d199f09fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0090000000-689b913da91a33e7fb8b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-60b80377336d50e44e91
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0940000000-979190809ea5e800caa3
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]-164.44618
predicted
DeepCCS 1.0 (2019)
[M+H]+166.8046
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.89775
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nuclear receptor coactivator 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription coactivator activity
Specific Function
Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear re...
Gene Name
NCOA1
Uniprot ID
Q15788
Uniprot Name
Nuclear receptor coactivator 1
Molecular Weight
156755.44 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]
Details2. Estrogen receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 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 21:19 / Updated at June 12, 2020 16:52