2-chloroethyl-3-sarcosinamide-1-nitrosourea

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

Identification

Name
2-chloroethyl-3-sarcosinamide-1-nitrosourea
Accession Number
DB11688
Type
Small Molecule
Groups
Investigational
Description

2-chloroethyl-3-sarcosinamide-1-nitrosourea has been used in trials studying the treatment of Colorectal Cancer, Brain and Central Nervous System Tumors, and Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
  • SARCNU
  • Sarmustine
External IDs
NSC-364432
Categories
UNII
BHB013S3MO
CAS number
81965-43-7
Weight
Average: 222.63
Monoisotopic: 222.0519679
Chemical Formula
C6H11ClN4O3
InChI Key
HYHJFNXFVPGMBI-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)
IUPAC Name
2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl](methyl)amino}acetamide
SMILES
CN(CC(N)=O)C(=O)N(CCCl)N=O

Pharmacology

Indication
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
100773
PubChem Substance
347828054
ChemSpider
91053
ChEMBL
CHEMBL166937

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific2
2CompletedTreatmentBrain and Central Nervous System Tumors1
2CompletedTreatmentColorectal Cancers1

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 Solubility3.81 mg/mLALOGPS
logP-0.06ALOGPS
logP-0.75ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.31ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area96.07 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.44 m3·mol-1ChemAxon
Polarizability19.64 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Nitrosoureas / Semicarbazides / Nitrosamides / Primary carboxylic acid amides / Organopnictogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl chlorides
Substituents
Alpha-amino acid or derivatives / Nitrosourea / Nitrosamide / Semicarbazide / Organic n-nitroso compound / Carboxamide group / Carbonic acid derivative / Primary carboxylic acid amide / Organic nitroso compound / Alkyl chloride
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:40 / Updated on November 02, 2018 07:14