NAV

[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

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
3D
Similar Structures
Weight
Average: 261.2765
Monoisotopic: 261.111341361
Chemical Formula
C13H15N3O3
Synonyms
Not Available
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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
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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
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
PubChem Compound
17754118
PubChem Substance
46506199
ChemSpider
16744144
ZINC
ZINC000005975835
PDBe Ligand
PBI

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 Solubility0.758 mg/mLALOGPS
logP0.18ALOGPS
logP-2.8Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.06Chemaxon
pKa (Strongest Basic)7.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area92.83 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity70.84 m3·mol-1Chemaxon
Polarizability25.91 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.987
Blood Brain Barrier+0.9794
Caco-2 permeable-0.6402
P-glycoprotein substrateNon-substrate0.5272
P-glycoprotein inhibitor INon-inhibitor0.8184
P-glycoprotein inhibitor IINon-inhibitor0.7961
Renal organic cation transporterNon-inhibitor0.5118
CYP450 2C9 substrateNon-substrate0.8233
CYP450 2D6 substrateNon-substrate0.7978
CYP450 3A4 substrateNon-substrate0.6178
CYP450 1A2 substrateNon-inhibitor0.7699
CYP450 2C9 inhibitorNon-inhibitor0.7487
CYP450 2D6 inhibitorNon-inhibitor0.9522
CYP450 2C19 inhibitorNon-inhibitor0.6566
CYP450 3A4 inhibitorNon-inhibitor0.9524
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9145
Ames testNon AMES toxic0.668
CarcinogenicityNon-carcinogens0.8511
BiodegradationNot ready biodegradable0.9824
Rat acute toxicity2.4180 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8869
hERG inhibition (predictor II)Non-inhibitor0.8911
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9560000000-53058d8a65353959f720
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0090000000-4a07d0c8653913f32fa2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-4c89e4891d66f2149582
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ta-0190000000-b08879be3cc3d7c1e2f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-0980000000-18a63276418b094c08a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1910000000-8e043cc0c0d598bb2c96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i6r-3900000000-8607c7deb6dcca9158b1
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]-156.64238
predicted
DeepCCS 1.0 (2019)
[M+H]+159.03795
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.96437
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14