Felbinac

Identification

Name
Felbinac
Accession Number
DB07477
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
CL 83,544 / LJC 10,141
Categories
UNII
94WNJ5U8L7
CAS number
5728-52-9
Weight
Average: 212.2439
Monoisotopic: 212.083729628
Chemical Formula
C14H12O2
InChI Key
QRZAKQDHEVVFRX-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
IUPAC Name
2-(4-phenylphenyl)acetic acid
SMILES
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin L1Not 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
DrugInteraction
(R)-warfarinThe risk or severity of bleeding and hemorrhage can be increased when Felbinac is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding and hemorrhage can be increased when Felbinac is combined with (S)-Warfarin.
1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic AcidThe risk or severity of renal failure, hyperkalemia, and hypertension can be increased when Felbinac is combined with 1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid.
4-hydroxycoumarinThe risk or severity of bleeding and hemorrhage can be increased when Felbinac is combined with 4-hydroxycoumarin.
AbacavirFelbinac may decrease the excretion rate of Abacavir which could result in a higher serum level.
AbciximabThe risk or severity of bleeding and hemorrhage can be increased when Felbinac is combined with Abciximab.
AcarboseFelbinac may decrease the excretion rate of Acarbose which could result in a higher serum level.
AcebutololFelbinac may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe risk or severity of adverse effects can be increased when Aceclofenac is combined with Felbinac.
AcemetacinThe risk or severity of adverse effects can be increased when Felbinac is combined with Acemetacin.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3332
PubChem Substance
99443948
ChemSpider
3215
BindingDB
223312
ChEBI
31597
ChEMBL
CHEMBL413965
PharmGKB
PA166049177
HET
BP4
Wikipedia
Felbinac
ATC Codes
M02AA08 — Felbinac
PDB Entries
1mhw

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 Solubility0.0372 mg/mLALOGPS
logP3.49ALOGPS
logP3.26ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.5 m3·mol-1ChemAxon
Polarizability23.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9952
Blood Brain Barrier+0.947
Caco-2 permeable+0.867
P-glycoprotein substrateNon-substrate0.7845
P-glycoprotein inhibitor INon-inhibitor0.9335
P-glycoprotein inhibitor IINon-inhibitor0.9454
Renal organic cation transporterNon-inhibitor0.9085
CYP450 2C9 substrateNon-substrate0.7588
CYP450 2D6 substrateNon-substrate0.9385
CYP450 3A4 substrateNon-substrate0.7859
CYP450 1A2 substrateNon-inhibitor0.7126
CYP450 2C9 inhibitorNon-inhibitor0.9382
CYP450 2D6 inhibitorNon-inhibitor0.9501
CYP450 2C19 inhibitorNon-inhibitor0.9468
CYP450 3A4 inhibitorNon-inhibitor0.9806
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8959
Ames testNon AMES toxic0.9702
CarcinogenicityNon-carcinogens0.5856
BiodegradationNot ready biodegradable0.5248
Rat acute toxicity2.8081 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9725
hERG inhibition (predictor II)Non-inhibitor0.9402
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 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Biphenyl / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monocarboxylic acid, biphenyls (CHEBI:31597)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serpin family protein binding
Specific Function
Important for the overall degradation of proteins in lysosomes.
Gene Name
CTSL
Uniprot ID
P07711
Uniprot Name
Cathepsin L1
Molecular Weight
37563.97 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 15:22 / Updated on November 02, 2018 06:33