NAV

Valrocemide

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

Identification

Generic Name
Valrocemide
DrugBank Accession Number
DB06657
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 200.282
Monoisotopic: 200.152477892
Chemical Formula
C10H20N2O2
Synonyms
  • N-Valproylglycinamide
  • Valrocemide
External IDs
  • TV 1901
  • TV-1901
  • TVP-1901
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Pharmacology

Indication

Investigated for use/treatment in epilepsy.

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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-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
N-acyl amines / Secondary carboxylic acid amides / Primary carboxylic acid amides / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / N-acyl-alpha amino acid or derivatives / N-acyl-amine / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1C7GO6OW7L
CAS number
92262-58-3
InChI Key
RALGCAOVRLYSMA-UHFFFAOYSA-N
InChI
InChI=1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)
IUPAC Name
N-(carbamoylmethyl)-2-propylpentanamide
SMILES
CCCC(CCC)C(=O)NCC(N)=O

References

General References
Not Available
ChemSpider
5293499
ChEMBL
CHEMBL471638
ZINC
ZINC000001540787

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.39 mg/mLALOGPS
logP1.1ALOGPS
logP0.89Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.46Chemaxon
pKa (Strongest Basic)-0.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.19 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity54.87 m3·mol-1Chemaxon
Polarizability22.73 Å3Chemaxon
Number of Rings0Chemaxon
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-MSsplash10-002e-9400000000-eb3348c8dfa07a3d37a0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufs-5930000000-c0dc166ade06cc938c27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-8900000000-139fd5ecbff7fa8e556c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-f0ae1c1fe3d9a38e1f00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i4-9400000000-3e3f6c3369cbc64ca3c6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2411ac335f74f51ecd5b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-72112f22e0b6f527a757
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]-153.9412203
predicted
DarkChem Lite v0.1.0
[M-H]-150.70787
predicted
DeepCCS 1.0 (2019)
[M+H]+153.8771203
predicted
DarkChem Lite v0.1.0
[M+H]+154.02858
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.4707203
predicted
DarkChem Lite v0.1.0
[M+Na]+163.16539
predicted
DeepCCS 1.0 (2019)

Drug created at March 19, 2008 16:45 / Updated at February 21, 2021 18:52