This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Etarfolatide
- DrugBank Accession Number
- DB11810
- Background
Etarfolatide has been used in trials studying the treatment and diagnostic of Breast Neoplasms, Non Small Cell Lung Cancer, and Adenocarcinoma of the Lung.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Etarfolatide (DB11810)
- Weight
- Average: 730.71
Monoisotopic: 730.212923129 - Chemical Formula
- C29H34N10O11S
- Synonyms
- Not Available
- External IDs
- EC 20
- EC20
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aniline or substituted anilines show 46 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 40UB1H6Q6T
- CAS number
- 479578-27-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 76958396
- PubChem Substance
- 347828157
- ChemSpider
- 32702232
- Wikipedia
- Technetium_(99mTc)_etarfolatide
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Adenocarcinoma of the Lung 1 2 Completed Treatment Non-Small Cell Lung Cancer (NSCLC) 1 2 Withdrawn Treatment Breast Neoplasms 1 1 Completed Basic Science Ovarian Cancer 1 1 Completed Diagnostic Healthy Volunteers (HV) 1
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
Property Value Source Water Solubility 0.0697 mg/mL ALOGPS logP -1.1 ALOGPS logP -6.9 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 2.87 Chemaxon pKa (Strongest Basic) 7.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 332.53 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 176.33 m3·mol-1 Chemaxon Polarizability 69.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 249.52122 predictedDeepCCS 1.0 (2019) [M+H]+ 251.29652 predictedDeepCCS 1.0 (2019) [M+Na]+ 257.5169 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:50 / Updated at January 14, 2023 19:02