Etarfolatide

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Etarfolatide
Accession Number
DB11810
Type
Small Molecule
Groups
Investigational
Description

Etarfolatide has been used in trials studying the treatment and diagnostic of Breast Neoplasms, Non Small Cell Lung Cancer, and Adenocarcinoma of the Lung.

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
40UB1H6Q6T
CAS number
Not Available
Weight
Average: 730.71
Monoisotopic: 730.212923129
Chemical Formula
C29H34N10O11S
InChI Key
YZSIZVRFVQKMJU-RDGPPVDQSA-N
InChI
InChI=1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1
IUPAC Name
(2R)-4-{[(2S)-2-amino-2-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-[(4-{[(4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid
SMILES
N[C@@H](CNC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=CNC3=NC=NC(=O)C3=N2)C=C1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
76958396
PubChem Substance
347828157
ChemSpider
32702232
Wikipedia
Technetium_(99mTc)_etarfolatide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceCancer of the Ovary1
1CompletedDiagnosticHealthy Volunteers1
1CompletedTreatmentAdvanced Non-Small Cell Lung Cancer (NSCLC) / Cancer of the Ovary / Non Small Cell Lung Carcinoma (NSCLC) / Triple-Negative Breast Cancer (TNBC) / Tumors, Solid1
2CompletedTreatmentAdenocarcinoma of the Lung1
2CompletedTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
2WithdrawnTreatmentNeoplasms, Breast1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0697 mg/mLALOGPS
logP-1.1ALOGPS
logP-6.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)7.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area332.53 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity176.33 m3·mol-1ChemAxon
Polarizability69.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Glutamine and derivatives / Aspartic acid and derivatives / Hippuric acids / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Cysteine and derivatives / Beta amino acids and derivatives / Aminobenzamides / Pteridines and derivatives / Tricarboxylic acids and derivatives
show 19 more
Substituents
Alpha-oligopeptide / Glutamine or derivatives / Aspartic acid or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Hippuric acid / Hippuric acid or derivatives / N-acyl-l-alpha-amino acid / Alpha-amino acid amide / Cysteine or derivatives
show 46 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:50 / Updated on September 02, 2019 19:31