Identification
- Generic Name
- 1-Carboxyethylaminomethyl-4-Aminomethylbenzene
- DrugBank Accession Number
- DB02960
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Carboxyethylaminomethyl-4-Aminomethylbenzene (DB02960)
- Weight
- Average: 209.2649
Monoisotopic: 209.129002798 - Chemical Formula
- C11H17N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Phenylmethylamines / Benzylamines / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 3 more
- Substituents
- Amine / Amino acid / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Benzylamine / Beta amino acid or derivatives / Carbonyl group / Carboxylic acid / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IHQRRZIPLZXOKB-UHFFFAOYSA-O
- InChI
- InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
- IUPAC Name
- (4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium
- SMILES
- [NH3+]CC1=CC=C(CNCCC(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1nlo
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 0.151 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.3 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.5 Chemaxon pKa (Strongest Basic) 9.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 76.97 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 69.86 m3·mol-1 Chemaxon Polarizability 22.92 Å3 Chemaxon Number of Rings 1 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 - 0.5192 Blood Brain Barrier + 0.5726 Caco-2 permeable + 0.5419 P-glycoprotein substrate Substrate 0.5297 P-glycoprotein inhibitor I Non-inhibitor 0.967 P-glycoprotein inhibitor II Non-inhibitor 0.9502 Renal organic cation transporter Non-inhibitor 0.7626 CYP450 2C9 substrate Non-substrate 0.8266 CYP450 2D6 substrate Non-substrate 0.7488 CYP450 3A4 substrate Non-substrate 0.817 CYP450 1A2 substrate Non-inhibitor 0.8489 CYP450 2C9 inhibitor Non-inhibitor 0.9295 CYP450 2D6 inhibitor Non-inhibitor 0.9055 CYP450 2C19 inhibitor Non-inhibitor 0.9546 CYP450 3A4 inhibitor Non-inhibitor 0.9498 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9815 Ames test Non AMES toxic 0.7538 Carcinogenicity Non-carcinogens 0.878 Biodegradation Ready biodegradable 0.9444 Rat acute toxicity 1.8525 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.606 hERG inhibition (predictor II) Non-inhibitor 0.7678
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-2900000000-d5e52384ca1bedd9100c 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]- 145.30501 predictedDeepCCS 1.0 (2019) [M+H]+ 147.70058 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.7 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52