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

Identification

Name
4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
Accession Number
DB07150
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 263.2906
Monoisotopic: 263.094628665
Chemical Formula
C17H13NO2
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-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol
SMILES
O\N=C\C1=C2C=CC=CC2=C(C=C1)C1=CC=C(O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNuclear receptor coactivator 1Not AvailableHuman
UEstrogen receptor betaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11357504
PubChem Substance
99443621
ChemSpider
19879373
ChEMBL
CHEMBL395308
HET
555
PDB Entries
2nv7

Clinical Trials

Clinical Trials
Not Available

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)8.59ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Naphthalene / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Aldoxime / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]
Details
2. Estrogen receptor beta
Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 01, 2017 15:46