Valrocemide
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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
- Weight
- Average: 200.282
Monoisotopic: 200.152477892 - Chemical Formula
- C10H20N2O2
- Synonyms
- N-Valproylglycinamide
- Valrocemide
- External IDs
- TV 1901
- TV-1901
- TVP-1901
Pharmacology
- Indication
Investigated for use/treatment in epilepsy.
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 5293499
- ChEMBL
- CHEMBL471638
- ZINC
- ZINC000001540787
Clinical Trials
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
Property Value Source Water Solubility 2.39 mg/mL ALOGPS logP 1.1 ALOGPS logP 0.89 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 13.46 Chemaxon pKa (Strongest Basic) -0.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 54.87 m3·mol-1 Chemaxon Polarizability 22.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002e-9400000000-eb3348c8dfa07a3d37a0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufs-5930000000-c0dc166ade06cc938c27 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-8900000000-139fd5ecbff7fa8e556c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-f0ae1c1fe3d9a38e1f00 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05i4-9400000000-3e3f6c3369cbc64ca3c6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-2411ac335f74f51ecd5b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-72112f22e0b6f527a757 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.9412203 predictedDarkChem Lite v0.1.0 [M-H]- 150.70787 predictedDeepCCS 1.0 (2019) [M+H]+ 153.8771203 predictedDarkChem Lite v0.1.0 [M+H]+ 154.02858 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.4707203 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.16539 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:45 / Updated at February 21, 2021 18:52