Neocitrullamon
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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
- Neocitrullamon
- DrugBank Accession Number
- DB13396
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 367.405
Monoisotopic: 367.153206168 - Chemical Formula
- C20H21N3O4
- Synonyms
- amino(diphenylhydantoin) valeric acid
- Citrullamon V
- Phenytoin-3-norvaline
Pharmacology
- Indication
Not Available
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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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Neocitrullamon. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Neocitrullamon. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with Neocitrullamon. Agomelatine The risk or severity of CNS depression can be increased when Agomelatine is combined with Neocitrullamon. Alfentanil The risk or severity of CNS depression can be increased when Alfentanil is combined with Neocitrullamon. - Food Interactions
- Not Available
Categories
- ATC Codes
- N03AB03 — Amino(diphenylhydantoin) valeric acid
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azolidines
- Sub Class
- Imidazolidines
- Direct Parent
- Phenylhydantoins
- Alternative Parents
- Diphenylmethanes / Phenylimidazolidines / Alpha amino acids / N-acyl ureas / Dicarboximides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 5-phenylhydantoin / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonic acid derivative show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7L5LMT7B2H
- CAS number
- 38964-88-4
- InChI Key
- PAJBBDCZSMDSFL-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)
- IUPAC Name
- 2-amino-5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoic acid
- SMILES
- NC(CCCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 2341748
- ChEBI
- 134734
- ChEMBL
- CHEMBL3707389
- Wikipedia
- Neocitrullamon
Clinical Trials
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
Property Value Source Water Solubility 0.0177 mg/mL ALOGPS logP 0.82 ALOGPS logP -0.42 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 1.68 Chemaxon pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.73 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 98.37 m3·mol-1 Chemaxon Polarizability 38.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-4bd1aedef045d13a6be3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0229000000-ecdc18d0b2d031c8e908 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmi-0009000000-5e99897f431ae65cd1d2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-3985000000-f57e5c7e77d2a8e0682e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gc0-1944000000-5bf878dca2f42b7aa95f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-3920000000-e871b98d3ef9491c565d 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]- 180.60559 predictedDeepCCS 1.0 (2019) [M+H]+ 183.1075 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.78297 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsThyroxine-binding globulin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- No
- Actions
- Substrate
- General Function
- Serine-type endopeptidase inhibitor activity
- Specific Function
- Major thyroid hormone transport protein in serum.
- Gene Name
- SERPINA7
- Uniprot ID
- P05543
- Uniprot Name
- Thyroxine-binding globulin
- Molecular Weight
- 46324.12 Da
References
- CYTOMEL (liothyronine) FDA label [File]
Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53