2-Decenoyl N-Acetyl Cysteamine

Identification

Generic Name
2-Decenoyl N-Acetyl Cysteamine
DrugBank Accession Number
DB03813
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 271.419
Monoisotopic: 271.160599739
Chemical Formula
C14H25NO2S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-hydroxydecanoyl-[acyl-carrier-protein] dehydrataseNot AvailableShigella flexneri
U3-hydroxydecanoyl-[acyl-carrier-protein] dehydrataseNot AvailableEscherichia coli (strain K12)
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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 fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl thioesters
Direct Parent
Fatty acyl thioesters
Alternative Parents
Acetamides / Thioesters / Secondary carboxylic acid amides / Carbothioic S-esters / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acetamide / Aliphatic acyclic compound / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Fatty acyl thioester / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HYDKTIAWESXLEF-KTKRTIGZSA-N
InChI
InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
IUPAC Name
N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide
SMILES
CCCCCCC\C=C/C(=O)SCCNC(C)=O

References

General References
Not Available
PubChem Compound
5288022
PubChem Substance
46507067
ChemSpider
4450266
ZINC
ZINC000015682444
PDBe Ligand
DAC
PDB Entries
1mka

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 Solubility0.00717 mg/mLALOGPS
logP3.87ALOGPS
logP3.48ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.73ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity79.23 m3·mol-1ChemAxon
Polarizability33.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9945
Caco-2 permeable+0.6223
P-glycoprotein substrateNon-substrate0.6035
P-glycoprotein inhibitor INon-inhibitor0.5937
P-glycoprotein inhibitor IINon-inhibitor0.7803
Renal organic cation transporterNon-inhibitor0.8605
CYP450 2C9 substrateNon-substrate0.7934
CYP450 2D6 substrateNon-substrate0.7013
CYP450 3A4 substrateNon-substrate0.6463
CYP450 1A2 substrateInhibitor0.5139
CYP450 2C9 inhibitorNon-inhibitor0.7254
CYP450 2D6 inhibitorNon-inhibitor0.9204
CYP450 2C19 inhibitorNon-inhibitor0.7332
CYP450 3A4 inhibitorNon-inhibitor0.9414
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.82
Ames testNon AMES toxic0.7927
CarcinogenicityNon-carcinogens0.6469
BiodegradationReady biodegradable0.6098
Rat acute toxicity2.0846 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9556
hERG inhibition (predictor II)Non-inhibitor0.8539
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

Drugtargets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Learn more
Accelerate your drug discovery research with our ADMET & drug target dataset
Learn more
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Trans-2-decenoyl-acyl-carrier-protein isomerase activity
Specific Function
Necessary for the introduction of cis unsaturation into fatty acids. Catalyzes the dehydration of (3R)-3-hydroxydecanoyl-ACP to E-(2)-decenoyl-ACP and then its isomerization to Z-(3)-decenoyl-ACP. ...
Gene Name
fabA
Uniprot ID
P0A6Q5
Uniprot Name
3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
Molecular Weight
18968.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Necessary for the introduction of cis unsaturation into fatty acids. Catalyzes the dehydration of (3R)-3-hydroxydecanoyl-ACP to E-(2)-decenoyl-ACP and then its isomerization to Z-(3)-decenoyl-ACP. Can catalyze the dehydratase reaction for beta-hydroxyacyl-ACPs with saturated chain lengths up to 16:0, being most active on intermediate chain length. Is inactive in the dehydration of long chain unsaturated beta-hydroxyacyl-ACP.
Specific Function
3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase activity
Gene Name
fabA
Uniprot ID
P0A6Q3
Uniprot Name
3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
Molecular Weight
18968.945 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. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52