3-AMINO-AZACYCLOTRIDECAN-2-ONE

Identification

Name
3-AMINO-AZACYCLOTRIDECAN-2-ONE
Accession Number
DB08476
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 212.3318
Monoisotopic: 212.1888634
Chemical Formula
C12H24N2O
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeutrophil collagenaseNot AvailableHumans
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.
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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

Products

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

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
PubChem Compound
446676
PubChem Substance
99444947
ChemSpider
393971
ZINC
ZINC000005840837
PDBe Ligand
RIN
PDB Entries
1kbc

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 Solubility0.444 mg/mLALOGPS
logP2.24ALOGPS
logP2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.93ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.22 m3·mol-1ChemAxon
Polarizability25.19 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.974
Blood Brain Barrier+0.9783
Caco-2 permeable-0.5434
P-glycoprotein substrateSubstrate0.6033
P-glycoprotein inhibitor INon-inhibitor0.9441
P-glycoprotein inhibitor IINon-inhibitor0.9697
Renal organic cation transporterNon-inhibitor0.858
CYP450 2C9 substrateNon-substrate0.9009
CYP450 2D6 substrateNon-substrate0.7324
CYP450 3A4 substrateNon-substrate0.6234
CYP450 1A2 substrateNon-inhibitor0.8363
CYP450 2C9 inhibitorNon-inhibitor0.9251
CYP450 2D6 inhibitorNon-inhibitor0.9326
CYP450 2C19 inhibitorNon-inhibitor0.9012
CYP450 3A4 inhibitorNon-inhibitor0.9695
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9659
Ames testNon AMES toxic0.7448
CarcinogenicityNon-carcinogens0.9361
BiodegradationNot ready biodegradable0.954
Rat acute toxicity2.1747 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9702
hERG inhibition (predictor II)Non-inhibitor0.863
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on June 12, 2020 10:52

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