3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

Identification

Name
3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
Accession Number
DB06875
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 279.2652
Monoisotopic: 279.069556774
Chemical Formula
C17H10FNO2
InChI Key
NSSOSHDCWCMNDM-UHFFFAOYSA-N
InChI
InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
IUPAC Name
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
SMILES
OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen receptor betaNot AvailableHuman
UNuclear receptor coactivator 1Not 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
6102691
PubChem Substance
99443346
ChemSpider
4810213
BindingDB
50168348
ChEMBL
CHEMBL192154
HET
196
PDB Entries
1yye

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 Solubility0.00547 mg/mLALOGPS
logP4.24ALOGPS
logP4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.25 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.54 m3·mol-1ChemAxon
Polarizability28.23 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+0.7892
Caco-2 permeable+0.7887
P-glycoprotein substrateNon-substrate0.7533
P-glycoprotein inhibitor INon-inhibitor0.8714
P-glycoprotein inhibitor IINon-inhibitor0.886
Renal organic cation transporterNon-inhibitor0.8748
CYP450 2C9 substrateNon-substrate0.8151
CYP450 2D6 substrateNon-substrate0.8445
CYP450 3A4 substrateNon-substrate0.6227
CYP450 1A2 substrateInhibitor0.9247
CYP450 2C9 inhibitorInhibitor0.919
CYP450 2D6 inhibitorNon-inhibitor0.8758
CYP450 2C19 inhibitorInhibitor0.636
CYP450 3A4 inhibitorNon-inhibitor0.6921
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7344
Ames testNon AMES toxic0.6825
CarcinogenicityNon-carcinogens0.8078
BiodegradationNot ready biodegradable0.9911
Rat acute toxicity2.7603 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9034
hERG inhibition (predictor II)Non-inhibitor0.7142
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 phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Phenylnaphthalenes
Direct Parent
Phenylnaphthalenes
Alternative Parents
Naphthols and derivatives / O-fluorophenols / Fluorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl fluorides / Nitriles / Organopnictogen compounds / Organooxygen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Phenylnaphthalene / 2-naphthol / 2-halophenol / 2-fluorophenol / Fluorobenzene / Halobenzene / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aryl halide / Aryl fluoride
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. 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]
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]

Drug created on September 15, 2010 15:17 / Updated on December 01, 2017 15:42