6,8-DIMERCAPTO-OCTANOIC ACID AMIDE

Identification

Generic Name
6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
DrugBank Accession Number
DB08120
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 207.357
Monoisotopic: 207.075155551
Chemical Formula
C8H17NOS2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complexNot AvailableAzotobacter vinelandii
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
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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 amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
Fatty amides
Alternative Parents
Primary carboxylic acid amides / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alkylthiol / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty amide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dihydrolipoamide (CHEBI:43711)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VLYUGYAKYZETRF-SSDOTTSWSA-N
InChI
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
IUPAC Name
(6R)-6,8-disulfanyloctanamide
SMILES
[H][C@](S)(CCS)CCCCC(N)=O

References

General References
Not Available
PubChem Compound
445160
PubChem Substance
99444591
ChemSpider
392881
ChEBI
43711
ZINC
ZINC000003869863
PDBe Ligand
LPM
PDB Entries
1eab / 1eae / 6zzk

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 Solubility0.0753 mg/mLALOGPS
logP1.61ALOGPS
logP1.4Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.82Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area43.09 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity57.76 m3·mol-1Chemaxon
Polarizability23.64 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9777
Blood Brain Barrier+0.9907
Caco-2 permeable-0.5722
P-glycoprotein substrateNon-substrate0.8005
P-glycoprotein inhibitor INon-inhibitor0.8796
P-glycoprotein inhibitor IINon-inhibitor0.9564
Renal organic cation transporterNon-inhibitor0.8572
CYP450 2C9 substrateNon-substrate0.8252
CYP450 2D6 substrateNon-substrate0.7467
CYP450 3A4 substrateNon-substrate0.7038
CYP450 1A2 substrateInhibitor0.6897
CYP450 2C9 inhibitorNon-inhibitor0.8909
CYP450 2D6 inhibitorNon-inhibitor0.8953
CYP450 2C19 inhibitorNon-inhibitor0.8684
CYP450 3A4 inhibitorNon-inhibitor0.9556
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7247
Ames testNon AMES toxic0.7276
CarcinogenicityNon-carcinogens0.8302
BiodegradationReady biodegradable0.6316
Rat acute toxicity2.3238 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9837
hERG inhibition (predictor II)Non-inhibitor0.8561
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-MSsplash10-0006-9700000000-936a7170a2da09aecf11
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-0930000000-91df91f8513e1be135f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-9237d1880ca69859b2b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pj0-3910000000-0669dc5fb07d8c42581a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gzc-1900000000-448db7a0623dc41ec58f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d441016bb2b90d6f4672
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002o-9600000000-91136107134412bc45c6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.90271
predicted
DeepCCS 1.0 (2019)
[M+H]+150.47359
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.2274
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Azotobacter vinelandii
Pharmacological action
Unknown
General Function
Dihydrolipoyllysine-residue acetyltransferase activity
Specific Function
The pyruvate dehydrogenase complex catalyzes the overall conversion of pyruvate to acetyl-CoA and CO(2). It contains multiple copies of three enzymatic components: pyruvate dehydrogenase (E1), dihy...
Gene Name
Not Available
Uniprot ID
P10802
Uniprot Name
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex
Molecular Weight
65044.135 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 at September 15, 2010 21:28 / Updated at June 12, 2020 16:52