NAV

Talotrexin

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
3D
Similar Structures
Weight
Average: 573.56
Monoisotopic: 573.208429641
Chemical Formula
C27H27N9O6
Synonyms
  • Talotrexin
External IDs
  • NSC-623017
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Pharmacology

Indication

Investigated for use/treatment in solid tumors, lung cancer, leukemia (unspecified), and leukemia (lymphoid).

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Contraindications & Blackbox Warnings
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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
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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

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Product Ingredients
IngredientUNIICASInChI Key
Talotrexin ammonium686WJT9102648420-92-2CURXCENNYPPKOS-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
ChemSpider
115628
ChEMBL
CHEMBL590985
ZINC
ZINC000003807186
PDBe Ligand
COP
PDB Entries
1ohj / 1ohk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1TerminatedTreatmentNeoplasm1
1WithdrawnTreatmentBrain and Central Nervous System Tumors / Leukemias / Lymphoma / Unspecified Childhood Solid Tumor, Protocol Specific1
1, 2WithdrawnTreatmentLeukemias1
1, 2WithdrawnTreatmentNon-Small Cell Lung Carcinoma1

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 Solubility0.0326 mg/mLALOGPS
logP0.35ALOGPS
logP0.11Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.23Chemaxon
pKa (Strongest Basic)2.25Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area248.43 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity154.27 m3·mol-1Chemaxon
Polarizability58.38 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0006-0290010000-06cd561f7e302cecfb9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000920000-c12a0de3c7d627747100
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0690020000-68546171d2c6e7098a8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-1591350000-aa2753a047cce03d8706
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vi-0930010000-4dac24e3946cf2cafbd1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6583190000-53aa8205cd119b455da8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.37025
predicted
DeepCCS 1.0 (2019)
[M+H]+225.76582
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.60718
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:15 / Updated at June 30, 2022 18:58