(2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid
Star0
Identification
- Generic Name
- (2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid
- DrugBank Accession Number
- DB03004
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.452
Monoisotopic: 395.082091421 - Chemical Formula
- C13H21N3O7S2
- 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
- Monobactams / N-acyl-alpha amino acids and derivatives / L-alpha-amino acids / Medium-chain fatty acids / Heterocyclic fatty acids / Dicarboxylic acids and derivatives / N-acyl amines / Tertiary carboxylic acid amides / Amino acids / Sulfoxides show 11 more
- Substituents
- Aliphatic heteromonocyclic compound / Alkylthiol / Alpha-amino acid / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid / Amino acid or derivatives / Azacycle / Azetidine show 30 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UFLVUEXXBDLOEJ-QUNHDKFLSA-N
- InChI
- InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1
- IUPAC Name
- (2S)-2-amino-5-{[(3R,4R)-1-[(1S)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
- SMILES
- [H]N([H])[C@@H](CCCC(=O)N([H])[C@@H]1C(=O)N([C@H](C[S@](C)=O)C(O)=O)[C@]1([H])S)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9600398
- PubChem Substance
- 46506055
- ChemSpider
- 7874544
- ZINC
- ZINC000033774367
- PDBe Ligand
- ACS
- PDB Entries
- 1qjf
Clinical Trials
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 1.63 mg/mL ALOGPS logP -1.5 ALOGPS logP -5.5 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.85 Chemaxon pKa (Strongest Basic) 9.49 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 167.1 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 90 m3·mol-1 Chemaxon Polarizability 37.99 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9727 Blood Brain Barrier - 0.8885 Caco-2 permeable - 0.6675 P-glycoprotein substrate Substrate 0.522 P-glycoprotein inhibitor I Non-inhibitor 0.8425 P-glycoprotein inhibitor II Non-inhibitor 0.9972 Renal organic cation transporter Non-inhibitor 0.9386 CYP450 2C9 substrate Non-substrate 0.8406 CYP450 2D6 substrate Non-substrate 0.8108 CYP450 3A4 substrate Non-substrate 0.5179 CYP450 1A2 substrate Non-inhibitor 0.8141 CYP450 2C9 inhibitor Non-inhibitor 0.8198 CYP450 2D6 inhibitor Non-inhibitor 0.9001 CYP450 2C19 inhibitor Non-inhibitor 0.8025 CYP450 3A4 inhibitor Non-inhibitor 0.947 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.7022 Carcinogenicity Non-carcinogens 0.9001 Biodegradation Ready biodegradable 0.925 Rat acute toxicity 2.4253 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9896 hERG inhibition (predictor II) Non-inhibitor 0.872
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-0069000000-8dacc0108f8c5433f9d1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1091000000-5d914debe5332f33435a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02bb-3395000000-016c48ab9e150720512a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01td-3392000000-29192ad5e0c70d6bcf56 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02vr-2931000000-ae567112e851b58ba859 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gvo-9432000000-f655585de018ad814b39 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]- 178.20726 predictedDeepCCS 1.0 (2019) [M+H]+ 180.3204 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.23294 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52