Efaproxiral

Identification

Name
Efaproxiral
Accession Number
DB08486  (DB06459)
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
RSR13
Categories
UNII
J81E81G364
CAS number
131179-95-8
Weight
Average: 341.4009
Monoisotopic: 341.162708229
Chemical Formula
C20H23NO4
InChI Key
BNFRJXLZYUTIII-UHFFFAOYSA-N
InChI
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
IUPAC Name
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid
SMILES
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHuman
UHemoglobin subunit 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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Efaproxiral.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Efaproxiral.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of Efaproxiral.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Efaproxiral.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Efaproxiral.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of Efaproxiral.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of Efaproxiral.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Efaproxiral.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of Efaproxiral.Approved
Digoxin Immune Fab (Ovine)Digoxin Immune Fab (Ovine) may decrease the cardiotoxic activities of Efaproxiral.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Efaproxiral.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of Efaproxiral.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of Efaproxiral.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of Efaproxiral.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of Efaproxiral.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of Efaproxiral.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Efaproxiral.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of Efaproxiral.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of Efaproxiral.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Efaproxiral.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
122335
PubChem Substance
99444957
ChemSpider
109085
ChEMBL
CHEMBL18901
HET
RQ3
ATC Codes
L01XD06 — Efaproxiral
PDB Entries
1g9v / 5e29

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentBrain and Central Nervous System Tumors1
2CompletedTreatmentLung Cancers1
3CompletedTreatmentCancer, Breast / Metastases1
3CompletedTreatmentMetastatic Cancers1
3WithdrawnTreatmentLung Cancers1

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 Solubility0.0027 mg/mLALOGPS
logP3.12ALOGPS
logP4.39ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.48 m3·mol-1ChemAxon
Polarizability37.38 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7011
Blood Brain Barrier+0.6096
Caco-2 permeable-0.6625
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8023
P-glycoprotein inhibitor IINon-inhibitor0.6849
Renal organic cation transporterNon-inhibitor0.936
CYP450 2C9 substrateNon-substrate0.7444
CYP450 2D6 substrateNon-substrate0.8027
CYP450 3A4 substrateSubstrate0.6981
CYP450 1A2 substrateNon-inhibitor0.914
CYP450 2C9 inhibitorNon-inhibitor0.7024
CYP450 2D6 inhibitorNon-inhibitor0.938
CYP450 2C19 inhibitorNon-inhibitor0.8722
CYP450 3A4 inhibitorNon-inhibitor0.9582
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6102
Ames testNon AMES toxic0.8877
CarcinogenicityNon-carcinogens0.739
BiodegradationNot ready biodegradable0.9908
Rat acute toxicity2.3549 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9966
hERG inhibition (predictor II)Non-inhibitor0.9001
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Phenylacetamides / Anilides / m-Xylenes / Phenoxy compounds / Phenol ethers / N-arylamides / Alkyl aryl ethers / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids
show 4 more
Substituents
Phenoxyacetate / Phenylacetamide / Anilide / Phenoxy compound / Phenol ether / N-arylamide / M-xylene / Xylene / Alkyl aryl ether / Carboxamide group
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.
Gene Name
HBA1
Uniprot ID
P69905
Uniprot Name
Hemoglobin subunit alpha
Molecular Weight
15257.405 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
Oxygen transporter activity
Specific Function
Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
Gene Name
HBB
Uniprot ID
P68871
Uniprot Name
Hemoglobin subunit beta
Molecular Weight
15998.34 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 15:32 / Updated on November 09, 2017 04:34