S-palmitoyl-L-cysteine

Identification

Name
S-palmitoyl-L-cysteine
Accession Number
DB08342
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 359.567
Monoisotopic: 359.249414745
Chemical Formula
C19H37NO3S
Synonyms
  • S-Palmitoyl cysteine

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrafficking protein particle complex subunit 6ANot AvailableHumans
UTrafficking protein particle complex subunit 3Not AvailableHumans
UTrafficking protein particle complex subunit 6BNot AvailableHumans
UTrafficking protein particle complex subunit 5Not AvailableHumans
UTrafficking protein particle complex subunit 4Not AvailableHumans
UTrafficking protein particle complex subunit 1Not 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
Medicalerrors
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-cysteine-S-conjugates
Alternative Parents
L-alpha-amino acids / Fatty acyl thioesters / Thioesters / Carbothioic S-esters / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides
show 3 more
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carbothioic s-ester / Carboxylic acid / Fatty acyl thioester / Hydrocarbon derivative / L-alpha-amino acid
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
thioester, palmitoyl-L-cysteine, S-palmitoyl amino acid (CHEBI:22065)

Chemical Identifiers

UNII
08WQ73S7SV
CAS number
114507-35-6
InChI Key
FRAMWPHPFIXRCP-KRWDZBQOSA-N
InChI
InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
IUPAC Name
(2R)-2-amino-3-(hexadecanoylsulfanyl)propanoic acid
SMILES
CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
46937142
PubChem Substance
99444813
ChemSpider
25057997
ChEBI
22065
ZINC
ZINC000053683097
PDBe Ligand
P1L
PDB Entries
3kys / 5emv / 5emw / 6l9f / 6nwr / 6sba / 6uwz

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 Solubility0.000385 mg/mLALOGPS
logP2.68ALOGPS
logP3.53ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)8.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity102.13 m3·mol-1ChemAxon
Polarizability45.2 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.6149
Caco-2 permeable-0.6643
P-glycoprotein substrateNon-substrate0.5344
P-glycoprotein inhibitor INon-inhibitor0.9611
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.942
CYP450 2C9 substrateNon-substrate0.8279
CYP450 2D6 substrateNon-substrate0.7868
CYP450 3A4 substrateNon-substrate0.7581
CYP450 1A2 substrateInhibitor0.5442
CYP450 2C9 inhibitorNon-inhibitor0.9219
CYP450 2D6 inhibitorNon-inhibitor0.884
CYP450 2C19 inhibitorNon-inhibitor0.9193
CYP450 3A4 inhibitorNon-inhibitor0.8162
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9883
Ames testNon AMES toxic0.9221
CarcinogenicityNon-carcinogens0.8835
BiodegradationReady biodegradable0.6932
Rat acute toxicity1.7818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9832
hERG inhibition (predictor II)Non-inhibitor0.9107
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
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
May play a role in vesicular transport during the biogenesis of melanosomes.
Gene Name
TRAPPC6A
Uniprot ID
O75865
Uniprot Name
Trafficking protein particle complex subunit 6A
Molecular Weight
17604.4 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
May play a role in vesicular transport from endoplasmic reticulum to Golgi.
Gene Name
TRAPPC3
Uniprot ID
O43617
Uniprot Name
Trafficking protein particle complex subunit 3
Molecular Weight
20273.915 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
May play a role in vesicular transport from endoplasmic reticulum to Golgi.
Gene Name
TRAPPC6B
Uniprot ID
Q86SZ2
Uniprot Name
Trafficking protein particle complex subunit 6B
Molecular Weight
17982.855 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
May play a role in vesicular transport from endoplasmic reticulum to Golgi.
Gene Name
TRAPPC5
Uniprot ID
Q8IUR0
Uniprot Name
Trafficking protein particle complex subunit 5
Molecular Weight
20782.805 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rab guanyl-nucleotide exchange factor activity
Specific Function
May play a role in vesicular transport from endoplasmic reticulum to Golgi.
Gene Name
TRAPPC4
Uniprot ID
Q9Y296
Uniprot Name
Trafficking protein particle complex subunit 4
Molecular Weight
24339.76 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rab guanyl-nucleotide exchange factor activity
Specific Function
May play a role in vesicular transport from endoplasmic reticulum to Golgi.
Gene Name
TRAPPC1
Uniprot ID
Q9Y5R8
Uniprot Name
Trafficking protein particle complex subunit 1
Molecular Weight
16831.44 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 21:30 / Updated on June 12, 2020 16:52