NAV

Efaproxiral

Identification

Generic Name
Efaproxiral
DrugBank Accession Number
DB08486
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 341.4009
Monoisotopic: 341.162708229
Chemical Formula
C20H23NO4
Synonyms
  • Efaproxiral
External IDs
  • RSR13
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHemoglobin subunit alphaNot AvailableHumans
UHemoglobin subunit betaNot 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
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AmbroxolThe risk or severity of methemoglobinemia can be increased when Efaproxiral is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Efaproxiral is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Efaproxiral is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Efaproxiral is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Efaproxiral is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01XD06 — Efaproxiral
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Anilide / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / M-xylene
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
J81E81G364
CAS number
131179-95-8
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

References

General References
Not Available
PubChem Compound
122335
PubChem Substance
99444957
ChemSpider
109085
ChEMBL
CHEMBL18901
ZINC
ZINC000001481819
PDBe Ligand
RQ3
Wikipedia
Efaproxiral
PDB Entries
1g9v / 5e29

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentBreast Cancer / Metastatic Cancer1
3CompletedTreatmentMetastatic Cancer1
3WithdrawnTreatmentLung Cancer1
2CompletedTreatmentLung Cancer1
1, 2CompletedTreatmentBrain and Central Nervous System Tumors1

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-MSsplash10-05fr-1930000000-8b2b0251748180f0b5ca
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-1794000000-8bf2936fb5f3380bfd3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ds-0920000000-baa0f70c44b8ceb58c61
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0950000000-fa5407542722d2fab741
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-13999c7d643739996d00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3920000000-21c5a9d6f52264fcebeb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g1-0940000000-68beae05a1d9b12ec8c5
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]-209.3198335
predicted
DarkChem Lite v0.1.0
[M-H]-188.02771
predicted
DeepCCS 1.0 (2019)
[M+H]+209.5664335
predicted
DarkChem Lite v0.1.0
[M+H]+190.7671
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.1161335
predicted
DarkChem Lite v0.1.0
[M+Na]+199.31548
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hemoglobin subunit alpha
Kind
Protein
Organism
Humans
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. [Article]
Details2. Hemoglobin subunit beta
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:32 / Updated at January 14, 2023 19:03