Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB03427
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- delta-(L-alpha-Aminoadipoyl)-L-cysteinyl-D-vinylglycine
- DrugBank Accession Number
- DB03427
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for delta-(L-alpha-Aminoadipoyl)-L-cysteinyl-D-vinylglycine (DB03427)
- Weight
- Average: 347.387
Monoisotopic: 347.115106109 - Chemical Formula
- C13H21N3O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / Medium-chain fatty acids / N-acyl amines / Dicarboxylic acids and derivatives / Unsaturated fatty acids / Secondary carboxylic acid amides / Amino acids show 6 more
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Carbonyl group show 24 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JJJCGQKXGIRXKN-YIZRAAEISA-N
- InChI
- InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1
- IUPAC Name
- (2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
- SMILES
- [H]N([H])[C@@H](CCCC(=O)N([H])[C@@H](CS)C(=O)N([H])[C@H](C=C)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6398414
- PubChem Substance
- 46508704
- ChemSpider
- 4911105
- ZINC
- ZINC000006363128
- PDBe Ligand
- ASV
- PDB Entries
- 1obn / 1oc1 / 1odm / 2wo7
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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
Property Value Source Water Solubility 0.905 mg/mL ALOGPS logP -1.9 ALOGPS logP -3.5 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.94 Chemaxon pKa (Strongest Basic) 9.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 82.62 m3·mol-1 Chemaxon Polarizability 33.47 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7341 Blood Brain Barrier + 0.8251 Caco-2 permeable - 0.8015 P-glycoprotein substrate Non-substrate 0.6471 P-glycoprotein inhibitor I Non-inhibitor 0.8777 P-glycoprotein inhibitor II Non-inhibitor 0.9911 Renal organic cation transporter Non-inhibitor 0.9557 CYP450 2C9 substrate Non-substrate 0.8674 CYP450 2D6 substrate Non-substrate 0.8247 CYP450 3A4 substrate Non-substrate 0.7155 CYP450 1A2 substrate Non-inhibitor 0.9384 CYP450 2C9 inhibitor Non-inhibitor 0.8859 CYP450 2D6 inhibitor Non-inhibitor 0.9108 CYP450 2C19 inhibitor Non-inhibitor 0.906 CYP450 3A4 inhibitor Non-inhibitor 0.75 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9872 Ames test AMES toxic 0.7611 Carcinogenicity Non-carcinogens 0.9196 Biodegradation Not ready biodegradable 0.6989 Rat acute toxicity 1.9995 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9917 hERG inhibition (predictor II) Non-inhibitor 0.9716
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-7395000000-bd07ba907b5556c8ac13 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uea-4389000000-41238165ba8f66d8e9b4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1944000000-3017b90db03274671575 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-2980000000-102c248ebaadf8922ba9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zpi-7975000000-af41d1fa573e3f1c9dee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-9740000000-96a36ee833e75851ca5a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-3910000000-eec481c85227310610e0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.49959 predictedDeepCCS 1.0 (2019) [M+H]+ 182.85759 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.73174 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52