2-Amino-N,3,3-Trimethylbutanamide
Identification
- Name
- 2-Amino-N,3,3-Trimethylbutanamide
- Accession Number
- DB01949
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Amino-N,3,3-Trimethylbutanamide (DB01949)
- Weight
- Average: 144.2147
Monoisotopic: 144.126263144 - Chemical Formula
- C7H16N2O
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMatrix metalloproteinase-9 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Valine and derivatives
- Alternative Parents
- Alpha amino acid amides / N-acyl amines / Secondary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid amide / Amine / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative / N-acyl-amine / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BPKJNEIOHOEWLO-RXMQYKEDSA-N
- InChI
- InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
- IUPAC Name
- (2S)-2-amino-N,3,3-trimethylbutanamide
- SMILES
- CNC(=O)[C@@H](N)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445856
- PubChem Substance
- 46505920
- ChemSpider
- 393367
- ZINC
- ZINC000002568180
- PDBe Ligand
- BUM
- PDB Entries
- 1gkd
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 73.3 mg/mL ALOGPS logP 0.04 ALOGPS logP 0.1 ChemAxon logS -0.29 ALOGPS pKa (Strongest Acidic) 16.28 ChemAxon pKa (Strongest Basic) 8.24 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 55.12 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 40.61 m3·mol-1 ChemAxon Polarizability 16.49 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 + 0.8504 Blood Brain Barrier + 0.9219 Caco-2 permeable - 0.5873 P-glycoprotein substrate Non-substrate 0.6339 P-glycoprotein inhibitor I Non-inhibitor 0.9317 P-glycoprotein inhibitor II Non-inhibitor 0.9925 Renal organic cation transporter Non-inhibitor 0.9658 CYP450 2C9 substrate Non-substrate 0.8724 CYP450 2D6 substrate Non-substrate 0.8671 CYP450 3A4 substrate Non-substrate 0.6194 CYP450 1A2 substrate Non-inhibitor 0.8805 CYP450 2C9 inhibitor Non-inhibitor 0.9176 CYP450 2D6 inhibitor Non-inhibitor 0.9382 CYP450 2C19 inhibitor Non-inhibitor 0.9014 CYP450 3A4 inhibitor Non-inhibitor 0.852 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.911 Ames test Non AMES toxic 0.9295 Carcinogenicity Non-carcinogens 0.6124 Biodegradation Not ready biodegradable 0.9837 Rat acute toxicity 2.1454 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9987 hERG inhibition (predictor II) Non-inhibitor 0.9745
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
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond. Cleaves...
- Gene Name
- MMP9
- Uniprot ID
- P14780
- Uniprot Name
- Matrix metalloproteinase-9
- Molecular Weight
- 78457.51 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52