Nolatrexed

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

Identification

Name
Nolatrexed
Accession Number
DB12912
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
K75ZUN743Q
CAS number
147149-76-6
Weight
Average: 284.34
Monoisotopic: 284.073182196
Chemical Formula
C14H12N4OS
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

Pharmacology

Indication
Not Available
Structured Indications
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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Nolatrexed.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Nolatrexed.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of Nolatrexed.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Nolatrexed.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Nolatrexed.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of Nolatrexed.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of Nolatrexed.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Nolatrexed.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of Nolatrexed.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Nolatrexed.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of Nolatrexed.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of Nolatrexed.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of Nolatrexed.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of Nolatrexed.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of Nolatrexed.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Nolatrexed.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of Nolatrexed.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of Nolatrexed.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Nolatrexed.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
108189
PubChem Substance
347829062
ChemSpider
97268
BindingDB
50046657
ChEMBL
CHEMBL320775
HET
7Z9
PDB Entries
5x67

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
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 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
Quinazolinamine / Diarylthioether / Aryl thioether / Thiophenol ether / Aminopyrimidine / Pyrimidone / Pyridine / Pyrimidine / Vinylogous thioester / Benzenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:14 / Updated on November 09, 2017 05:14