Identification
- Generic Name
- (Diaminomethyl-Methyl-Amino)-Acetic Acid
- DrugBank Accession Number
- DB02490
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (Diaminomethyl-Methyl-Amino)-Acetic Acid (DB02490)
- Weight
- Average: 133.149
Monoisotopic: 133.085126611 - Chemical Formula
- C4H11N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCreatine kinase M-type Not Available Humans - 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.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
- Orthocarboxylic acid derivatives / Ortho amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid or derivatives / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YNHURFGTTODJOO-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
- IUPAC Name
- 2-[(diaminomethyl)(methyl)amino]acetic acid
- SMILES
- CN(CC(O)=O)C(N)N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4635864
- PubChem Substance
- 46505043
- ChemSpider
- 3826052
- ZINC
- ZINC000019329420
- PDBe Ligand
- IOM
- PDB Entries
- 1rl9 / 1u6r / 1vrp
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 412.0 mg/mL ALOGPS logP -3.8 ALOGPS logP -3.2 Chemaxon logS 0.49 ALOGPS pKa (Strongest Acidic) 4.74 Chemaxon pKa (Strongest Basic) 6.76 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.58 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 32.21 m3·mol-1 Chemaxon Polarizability 12.93 Å3 Chemaxon Number of Rings 0 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 + 0.9814 Blood Brain Barrier + 0.7216 Caco-2 permeable - 0.5936 P-glycoprotein substrate Non-substrate 0.5637 P-glycoprotein inhibitor I Non-inhibitor 0.9767 P-glycoprotein inhibitor II Non-inhibitor 0.9484 Renal organic cation transporter Non-inhibitor 0.903 CYP450 2C9 substrate Non-substrate 0.8234 CYP450 2D6 substrate Non-substrate 0.7843 CYP450 3A4 substrate Non-substrate 0.7783 CYP450 1A2 substrate Non-inhibitor 0.9364 CYP450 2C9 inhibitor Non-inhibitor 0.9186 CYP450 2D6 inhibitor Non-inhibitor 0.9289 CYP450 2C19 inhibitor Non-inhibitor 0.9289 CYP450 3A4 inhibitor Non-inhibitor 0.9384 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961 Ames test Non AMES toxic 0.8008 Carcinogenicity Non-carcinogens 0.839 Biodegradation Ready biodegradable 0.6019 Rat acute toxicity 1.9401 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9541 hERG inhibition (predictor II) Non-inhibitor 0.9691
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Creatine kinase activity
- Specific Function
- Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with l...
- Gene Name
- CKM
- Uniprot ID
- P06732
- Uniprot Name
- Creatine kinase M-type
- Molecular Weight
- 43100.91 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17