NAV

Nolatrexed

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

Identification

Generic Name
Nolatrexed
DrugBank Accession Number
DB12912
Background

Nolatrexed is under investigation in clinical trial NCT00012324 (Nolatrexed Dihydrochloride Compared With Doxorubicin in Treating Patients With Recurrent or Unresectable Liver Cancer).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 284.34
Monoisotopic: 284.073182196
Chemical Formula
C14H12N4OS
Synonyms
  • Nolatrexed
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Pharmacology

Indication

Not Available

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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.
DrugInteraction
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interactions in your software
AcetazolamideThe therapeutic efficacy of Nolatrexed can be increased when used in combination with Acetazolamide.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Nolatrexed is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Nolatrexed is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Nolatrexed is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Nolatrexed is combined with Benzyl alcohol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Diarylthioethers / Thiophenol ethers / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous thioesters / Pyridines and derivatives / Vinylogous amides / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds
show 5 more
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Diarylthioether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K75ZUN743Q
CAS number
147149-76-6
InChI Key
XHWRWCSCBDLOLM-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
IUPAC Name
2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,4-dihydroquinazolin-4-one
SMILES
CC1=CC=C2N=C(N)NC(=O)C2=C1SC1=CC=NC=C1

References

General References
Not Available
PubChem Compound
108189
PubChem Substance
347829062
ChemSpider
97268
BindingDB
50046657
ChEMBL
CHEMBL320775
ZINC
ZINC000000008107
PDBe Ligand
7Z9
Wikipedia
Nolatrexed
PDB Entries
5x67

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0486 mg/mLALOGPS
logP1.9ALOGPS
logP1.98Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.23Chemaxon
pKa (Strongest Basic)4.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80.37 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity81.76 m3·mol-1Chemaxon
Polarizability28.75 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dl-0290000000-e49bc306dd65c67391d5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0950000000-c52ce9c3e461bf19bc45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-b04c82acfea0376fc6a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0590000000-59c046f05585c7ede936
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0890000000-b70f17249659a1e3bd7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014u-9680000000-b9e8f4583e635b83027c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-7890000000-04468d342750d4d20ef8
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]-174.8384488
predicted
DarkChem Lite v0.1.0
[M-H]-161.87547
predicted
DeepCCS 1.0 (2019)
[M+H]+174.1300488
predicted
DarkChem Lite v0.1.0
[M+H]+164.23346
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.1416488
predicted
DarkChem Lite v0.1.0
[M+Na]+170.32661
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:14 / Updated at February 21, 2021 18:54