NAV

ERB-196

Identification

Generic Name
ERB-196
DrugBank Accession Number
DB06875
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 279.2652
Monoisotopic: 279.069556774
Chemical Formula
C17H10FNO2
Synonyms
Not Available
External IDs
  • ERB-196
  • WAY-202196
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstrogen receptor betaNot AvailableHumans
UNuclear receptor coactivator 1Not 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
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 2-fluorophenol / 2-halophenol / 2-naphthol / Aromatic homopolycyclic compound / Aryl fluoride / Aryl halide / Carbonitrile / Fluorobenzene / Halobenzene
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
470CL5L4AC
CAS number
550997-55-2
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

References

General References
Not Available
PubChem Compound
6102691
PubChem Substance
99443346
ChemSpider
4810213
BindingDB
50168348
ChEMBL
CHEMBL192154
ZINC
ZINC000003816518
PDBe Ligand
196
Wikipedia
ERB-196
PDB Entries
1yye

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 Solubility0.00546 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-MSsplash10-0fb9-0090000000-90f52674a0ffacbd5119
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-4d4f49713f2c41d46a8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-a2f7d821c37d104b952f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-aeb1c2d2f11d629114ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0090000000-e74e373c2db1a9b4c67f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0490000000-0b99405526725503d83c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fc0-0090000000-4ea736d2c52519690cc1
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]-168.22772
predicted
DeepCCS 1.0 (2019)
[M+H]+170.58574
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.6789
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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]
Details2. 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]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52