Nimustine

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

Identification

Name
Nimustine
Accession Number
DB13069
Type
Small Molecule
Groups
Investigational
Description

Nimustine has been used in trials studying the treatment of Glioblastoma.

Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
UNII
0S726V972K
CAS number
42471-28-3
Weight
Average: 272.69
Monoisotopic: 272.0788514
Chemical Formula
C9H13ClN6O2
InChI Key
VFEDRRNHLBGPNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
IUPAC Name
2-chloro-N-{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-C-hydroxycarbonimidoyl}-N-nitrosoethan-1-amine
SMILES
CC1=NC=C(CN=C(O)N(CCCl)N=O)C(=N)N1

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 Nimustine.Approved
BevacizumabBevacizumab may increase the cardiotoxic activities of Nimustine.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Nimustine.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Nimustine.Approved, Investigational
DeslanosideDeslanoside may decrease the cardiotoxic activities of Nimustine.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Nimustine.Approved
DigoxinDigoxin may decrease the cardiotoxic activities of Nimustine.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Nimustine.Approved, Investigational
OleandrinAnvirzel may decrease the cardiotoxic activities of Nimustine.Experimental
OuabainOuabain may decrease the cardiotoxic activities of Nimustine.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Nimustine.Approved, Vet Approved
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Nimustine.Approved, Investigational
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
ChemSpider
35876
ChEBI
75271
ChEMBL
CHEMBL136737
ATC Codes
L01AD06 — Nimustine
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentGlioblastomas1

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 Solubility0.093 mg/mLALOGPS
logP0.63ALOGPS
logP0.21ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)2.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.5 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.85 m3·mol-1ChemAxon
Polarizability26.1 Å3ChemAxon
Number of Rings1ChemAxon
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 LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Nitrosoureas / Imidolactams / Semicarbazides / Nitrosamides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organochlorides / Organic oxides / Hydrocarbon derivatives
show 2 more
Substituents
Aminopyrimidine / Nitrosourea / Imidolactam / Semicarbazide / Heteroaromatic compound / Nitrosamide / Organic n-nitroso compound / Organic nitroso compound / Azacycle / Alkyl chloride
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organic cation (CHEBI:75271 )
Drug created on October 20, 2016 20:37 / Updated on September 01, 2017 12:28