Talotrexin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Talotrexin
- DrugBank Accession Number
- DB06178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 573.56
Monoisotopic: 573.208429641 - Chemical Formula
- C27H27N9O6
- Synonyms
- Talotrexin
- External IDs
- NSC-623017
Pharmacology
- Indication
Investigated for use/treatment in solid tumors, lung cancer, leukemia (unspecified), and leukemia (lymphoid).
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- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Talotrexin ammonium 686WJT9102 648420-92-2 CURXCENNYPPKOS-FYZYNONXSA-N - International/Other Brands
- Talvesta
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Aminobenzamides / Pteridines and derivatives / Benzoic acids / Aniline and substituted anilines / Benzoyl derivatives / Phenylalkylamines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyrazines show 12 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- A8E516A20K
- CAS number
- 113857-87-7
- InChI Key
- NYQPLPNEESYGNO-IBGZPJMESA-N
- InChI
- InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
- IUPAC Name
- 2-{[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl]carbamoyl}benzoic acid
- SMILES
- NC1=NC(N)=C2N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)C=NC2=N1
References
- General References
- Not Available
- External Links
- ChemSpider
- 115628
- ChEMBL
- CHEMBL590985
- ZINC
- ZINC000003807186
- PDBe Ligand
- COP
- PDB Entries
- 1ohj / 1ohk
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Unspecified Adult Solid Tumor, Protocol Specific 1 1 Terminated Treatment Neoplasm 1 1 Withdrawn Treatment Brain and Central Nervous System Tumors / Leukemias / Lymphoma / Unspecified Childhood Solid Tumor, Protocol Specific 1 1, 2 Withdrawn Treatment Leukemias 1 1, 2 Withdrawn Treatment Non-Small Cell Lung Carcinoma 1
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
Property Value Source Water Solubility 0.0326 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.11 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.23 Chemaxon pKa (Strongest Basic) 2.25 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 248.43 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 154.27 m3·mol-1 Chemaxon Polarizability 58.38 Å3 Chemaxon Number of Rings 4 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]- 223.37025 predictedDeepCCS 1.0 (2019) [M+H]+ 225.76582 predictedDeepCCS 1.0 (2019) [M+Na]+ 231.60718 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:15 / Updated at June 30, 2022 18:58