Identification
- Generic Name
- 3-AMINO-AZACYCLOTRIDECAN-2-ONE
- DrugBank Accession Number
- DB08476
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-AMINO-AZACYCLOTRIDECAN-2-ONE (DB08476)
- Weight
- Average: 212.3318
Monoisotopic: 212.1888634 - Chemical Formula
- C12H24N2O
- 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
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Not Available
- Mechanism of action
Target Actions Organism UNeutrophil collagenase 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. 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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolactams
- Sub Class
- Not Available
- Direct Parent
- Macrolactams
- Alternative Parents
- Alpha amino acid amides / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CQZLEYBEPASILI-NSHDSACASA-N
- InChI
- InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1
- IUPAC Name
- (3S)-3-amino-1-azacyclotridecan-2-one
- SMILES
- [H][C@]1(N)CCCCCCCCCCNC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446676
- PubChem Substance
- 99444947
- ChemSpider
- 393971
- ZINC
- ZINC000005840837
- PDBe Ligand
- RIN
- PDB Entries
- 1kbc
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 0.444 mg/mL ALOGPS logP 2.24 ALOGPS logP 2 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 14.93 Chemaxon pKa (Strongest Basic) 8.44 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 0 Chemaxon Refractivity 62.22 m3·mol-1 Chemaxon Polarizability 25.2 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.974 Blood Brain Barrier + 0.9783 Caco-2 permeable - 0.5434 P-glycoprotein substrate Substrate 0.6033 P-glycoprotein inhibitor I Non-inhibitor 0.9441 P-glycoprotein inhibitor II Non-inhibitor 0.9697 Renal organic cation transporter Non-inhibitor 0.858 CYP450 2C9 substrate Non-substrate 0.9009 CYP450 2D6 substrate Non-substrate 0.7324 CYP450 3A4 substrate Non-substrate 0.6234 CYP450 1A2 substrate Non-inhibitor 0.8363 CYP450 2C9 inhibitor Non-inhibitor 0.9251 CYP450 2D6 inhibitor Non-inhibitor 0.9326 CYP450 2C19 inhibitor Non-inhibitor 0.9012 CYP450 3A4 inhibitor Non-inhibitor 0.9695 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9659 Ames test Non AMES toxic 0.7448 Carcinogenicity Non-carcinogens 0.9361 Biodegradation Not ready biodegradable 0.954 Rat acute toxicity 2.1747 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9702 hERG inhibition (predictor II) Non-inhibitor 0.863
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibrillar type I, II, and III collagens.
- Gene Name
- MMP8
- Uniprot ID
- P22894
- Uniprot Name
- Neutrophil collagenase
- Molecular Weight
- 53411.72 Da
References
- 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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52