N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine

Identification

Name
N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine
Accession Number
DB02943
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 383.463
Monoisotopic: 383.151491615
Chemical Formula
C17H25N3O5S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutathione S-transferase A1Not 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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Dipeptides / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / Gamma amino acids and derivatives / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / N-acyl amines
show 11 more
Substituents
Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Anisole / Aromatic homomonocyclic compound / Benzenoid
show 33 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OMOPDEZZBQHMGS-AWEZNQCLSA-N
InChI
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
IUPAC Name
2-[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid
SMILES
[H]N([H])CCCC(=O)N([H])[C@@H](CSCC1=CC=C(OC)C=C1)C(=O)N([H])CC(O)=O

References

General References
Not Available
PubChem Compound
447867
PubChem Substance
46506921
ChemSpider
394838
ZINC
ZINC000006484319
PDBe Ligand
ABY
PDB Entries
1pl1 / 1pl2

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
logP-2.6ChemAxon
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.75 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity99.06 m3·mol-1ChemAxon
Polarizability40.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7153
Blood Brain Barrier-0.6933
Caco-2 permeable-0.8209
P-glycoprotein substrateSubstrate0.7554
P-glycoprotein inhibitor INon-inhibitor0.9368
P-glycoprotein inhibitor IINon-inhibitor0.9877
Renal organic cation transporterNon-inhibitor0.8586
CYP450 2C9 substrateNon-substrate0.8418
CYP450 2D6 substrateNon-substrate0.7813
CYP450 3A4 substrateNon-substrate0.5906
CYP450 1A2 substrateNon-inhibitor0.886
CYP450 2C9 inhibitorNon-inhibitor0.8641
CYP450 2D6 inhibitorNon-inhibitor0.8821
CYP450 2C19 inhibitorNon-inhibitor0.7926
CYP450 3A4 inhibitorNon-inhibitor0.9565
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.981
Ames testNon AMES toxic0.7185
CarcinogenicityNon-carcinogens0.9488
BiodegradationNot ready biodegradable0.7693
Rat acute toxicity2.1044 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9327
hERG inhibition (predictor II)Non-inhibitor0.7993
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 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
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 Da

Enzymes

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Ligand
General Function
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 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 June 13, 2005 13:24 / Updated on June 12, 2020 16:52