NAV

Nimustine

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

Identification

Generic Name
Nimustine
DrugBank Accession Number
DB13069
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 272.69
Monoisotopic: 272.0788514
Chemical Formula
C9H13ClN6O2
Synonyms
  • Nimustina
  • Nimustine
  • Nimustinum
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Nimustine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Nimustine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Nimustine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Nimustine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Nimustine is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Nimustine hydrochlorideDFR965WKBU55661-38-6KPMKNHGAPDCYLP-UHFFFAOYSA-N

Categories

ATC Codes
L01AD06 — Nimustine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Hydropyrimidines
Alternative Parents
Imidolactams / Heteroaromatic compounds / Organic N-nitroso compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organochlorides / Organic oxides
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Substituents
Alkyl chloride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Carboximidic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Imidolactam / Organic 1,3-dipolar compound
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organic cation (CHEBI:75271)
Affected organisms
Not Available

Chemical Identifiers

UNII
0S726V972K
CAS number
42471-28-3
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
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea
SMILES
CC1=NC=C(CNC(=O)N(CCCl)N=O)C(N)=N1

References

General References
Not Available
PubChem Compound
39214
PubChem Substance
347829197
ChemSpider
35876
ChEBI
75270
ChEMBL
CHEMBL136737
ZINC
ZINC000003979156
Wikipedia
Nimustine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHigh Grade Glioma: Glioblastoma (GBM)1

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 Solubility0.149 mg/mLALOGPS
logP0.8ALOGPS
logP0.63Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.94Chemaxon
pKa (Strongest Basic)6.26Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area113.57 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity68.55 m3·mol-1Chemaxon
Polarizability25.71 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0920000000-afd699214ab8dd554142
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-35965e8e17ccead6d920
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0910000000-8634d604889fdefc95ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-20c5b770b9d851bbd682
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01z9-9400000000-3153467d7b0e7c2f014f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-f50e831f47dc2d6108bf
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]-155.75722
predicted
DeepCCS 1.0 (2019)
[M+H]+158.11522
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.58653
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:37 / Updated at February 21, 2021 18:54