Methyl pyrrolidone

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

Identification

Generic Name
Methyl pyrrolidone
DrugBank Accession Number
DB12521
Background

N Methyl Pyrrolidone is under investigation for the treatment of Multiple Myeloma.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 99.1311
Monoisotopic: 99.068413915
Chemical Formula
C5H9NO
Synonyms
  • 1-methyl-2-pyrrolidinone
  • 1-methyl-2-pyrrolidone
  • 1-methyl-5-pyrrolidinone
  • 1-methylpyrrolidinone
  • Methylpyrrolidone
  • N-methyl-2-pyrrolidone
  • N-methyl-pyrrolidone
  • N-methylpyrrolidone
  • NMP
External IDs
  • NSC-4594

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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
N-alkylpyrrolidines
Direct Parent
N-alkylpyrrolidines
Alternative Parents
Pyrrolidine-2-ones / Tertiary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2-pyrrolidone / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Lactam / N-alkylpyrrolidine / Organic nitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
lactam, pyrrolidin-2-ones, N-alkylpyrrolidine (CHEBI:7307)
Affected organisms
Not Available

Chemical Identifiers

UNII
JR9CE63FPM
CAS number
872-50-4
InChI Key
SECXISVLQFMRJM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
IUPAC Name
1-methylpyrrolidin-2-one
SMILES
CN1CCCC1=O

References

General References
Not Available
KEGG Compound
C11118
PubChem Compound
13387
PubChem Substance
347828750
ChemSpider
12814
BindingDB
50353587
RxNav
1305552
ChEBI
7307
ChEMBL
CHEMBL12543
ZINC
ZINC000003860621
PDBe Ligand
MB3
PDB Entries
3mb3 / 3mb4 / 3rcw / 3uvd / 4a9f / 4qss / 5xdt / 6rvp / 6yd5 / 6yd6
show 2 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMultiple Myeloma (MM)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 Solubility853.0 mg/mLALOGPS
logP-0.72ALOGPS
logP-0.36Chemaxon
logS0.93ALOGPS
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity27.15 m3·mol-1Chemaxon
Polarizability10.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0007-9000000000-f6b5ec5cf179d5b2b4e3
GC-MS Spectrum - EI-BGC-MSsplash10-0005-9000000000-47ce7569060cdb946f8c
Mass Spectrum (Electron Ionization)MSsplash10-0007-9000000000-6f78d4926f0506c5f52f
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-b144630f86d4b8e66518
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-0900000000-374f2f08e213ac620908
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0zfr-8900000000-49455aab0a6c37691a02
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-db81a1cd9771bdf5636c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-d604c3fdefd449d36b13
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0udi-0900000000-dabd1db3f0942df68f1f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-ba24bb22e7f51a434477
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-465fad05bd2ad6900165
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-9200000000-adbc65ae43863e8f2410
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mn-9000000000-40fcf7850df4ec8511fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-339dceccfd72d6c17fa4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-95df0a153ef12177feed
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-113.3455392
predicted
DarkChem Lite v0.1.0
[M-H]-113.2761392
predicted
DarkChem Lite v0.1.0
[M-H]-113.3390392
predicted
DarkChem Lite v0.1.0
[M-H]-123.02356
predicted
DeepCCS 1.0 (2019)
[M+H]+113.7393392
predicted
DarkChem Lite v0.1.0
[M+H]+113.7637392
predicted
DarkChem Lite v0.1.0
[M+H]+114.0003392
predicted
DarkChem Lite v0.1.0
[M+H]+125.203415
predicted
DeepCCS 1.0 (2019)
[M+Na]+113.7190392
predicted
DarkChem Lite v0.1.0
[M+Na]+113.6246392
predicted
DarkChem Lite v0.1.0
[M+Na]+113.7168392
predicted
DarkChem Lite v0.1.0
[M+Na]+133.47797
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:41 / Updated at June 12, 2020 16:53