[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde
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Overview
- DrugBank ID
- DB02275
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde
- DrugBank Accession Number
- DB02275
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 261.2765
Monoisotopic: 261.111341361 - Chemical Formula
- C13H15N3O3
- Synonyms
- Not Available
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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Imidazolinones / Cyclic ketones / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Aldehydes
- Substituents
- 2-imidazoline / Aldehyde / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amidine / Amine / Azacycle / Carbonyl group / Carboximidamide / Carboxylic acid amidine
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MONOYMGQJZJGBR-NSHDSACASA-N
- InChI
- InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1
- IUPAC Name
- 2-[(4S)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
- SMILES
- [H][C@@]1(CC2C=CC(=O)C=C2)N=C(CN)N(CC=O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754118
- PubChem Substance
- 46506199
- ChemSpider
- 16744144
- ZINC
- ZINC000005975835
- PDBe Ligand
- PBI
Clinical Trials
- Clinical Trials
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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 0.758 mg/mL ALOGPS logP 0.18 ALOGPS logP -2.8 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 2.06 Chemaxon pKa (Strongest Basic) 7.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 70.84 m3·mol-1 Chemaxon Polarizability 25.91 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.987 Blood Brain Barrier + 0.9794 Caco-2 permeable - 0.6402 P-glycoprotein substrate Non-substrate 0.5272 P-glycoprotein inhibitor I Non-inhibitor 0.8184 P-glycoprotein inhibitor II Non-inhibitor 0.7961 Renal organic cation transporter Non-inhibitor 0.5118 CYP450 2C9 substrate Non-substrate 0.8233 CYP450 2D6 substrate Non-substrate 0.7978 CYP450 3A4 substrate Non-substrate 0.6178 CYP450 1A2 substrate Non-inhibitor 0.7699 CYP450 2C9 inhibitor Non-inhibitor 0.7487 CYP450 2D6 inhibitor Non-inhibitor 0.9522 CYP450 2C19 inhibitor Non-inhibitor 0.6566 CYP450 3A4 inhibitor Non-inhibitor 0.9524 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9145 Ames test Non AMES toxic 0.668 Carcinogenicity Non-carcinogens 0.8511 Biodegradation Not ready biodegradable 0.9824 Rat acute toxicity 2.4180 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8869 hERG inhibition (predictor II) Non-inhibitor 0.8911
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9560000000-53058d8a65353959f720 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-0090000000-4a07d0c8653913f32fa2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-4c89e4891d66f2149582 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-0190000000-b08879be3cc3d7c1e2f2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0i00-0980000000-18a63276418b094c08a2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1910000000-8e043cc0c0d598bb2c96 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0i6r-3900000000-8607c7deb6dcca9158b1 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]- 156.64238 predictedDeepCCS 1.0 (2019) [M+H]+ 159.03795 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.96437 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14